[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate

C48H66O9Si — CID 101161640

IUPAC[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate
SMILESC/C=C\C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2CC[C@H]1OC(=O)C[C@@]1(C)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H66O9Si/c1-8-9-25-39-40(26-27-41-42(53-39)34-52-46(55-41)37-23-17-12-18-24-37)54-45(49)30-48(5)44(57-58(6,7)47(2,3)4)29-28-38(51-32-36-21-15-11-16-22-36)43(56-48)33-50-31-35-19-13-10-14-20-35/h8-24,38-44,46H,25-34H2,1-7H3/b9-8-/t38-,39+,40-,41+,42-,43+,44+,46-,48-/m1/s1
InChIKeyPYBAOUXPXVWHIK-KLYSCATASA-N
MW815.13 g/mol
LogP10.05
Rot. Bonds15

About [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate

[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate (PubChem CID 101161640) has the molecular formula C48H66O9Si and a molecular weight of 815.13 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate
PubChem CID101161640
Molecular FormulaC48H66O9Si
Molecular Weight815.13 g/mol
Exact Mass814.45
IUPAC Name[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate
SMILESC/C=C\C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2CC[C@H]1OC(=O)C[C@@]1(C)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H66O9Si/c1-8-9-25-39-40(26-27-41-42(53-39)34-52-46(55-41)37-23-17-12-18-24-37)54-45(49)30-48(5)44(57-58(6,7)47(2,3)4)29-28-38(51-32-36-21-15-11-16-22-36)43(56-48)33-50-31-35-19-13-10-14-20-35/h8-24,38-44,46H,25-34H2,1-7H3/b9-8-/t38-,39+,40-,41+,42-,43+,44+,46-,48-/m1/s1
InChIKeyPYBAOUXPXVWHIK-KLYSCATASA-N
XLogP10.05
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.13
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 11732265
(2R,4aR,6S,7R,8aS)-4a-methyl-2-phenyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 11669788
[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-3-(benzenesulfonyl)prop-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 71537129
methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
CID 11811274
methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
CID 11966508
Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate
CID 102149440
[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
CID 101174350
[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
CID 16720144
tert-butyl-diphenyl-[[(4R,5R)-2-phenyl-5-phenylmethoxy-1,3-dioxan-4-yl]methoxy]silane
CID 142503970
[(4aR,6R,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 102349963
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10606551

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate?
The IUPAC name of [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate (CID 101161640) is [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate.
What is the SMILES notation for [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate?
The canonical SMILES for [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate is C/C=C\C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2CC[C@H]1OC(=O)C[C@@]1(C)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate?
The InChIKey is PYBAOUXPXVWHIK-KLYSCATASA-N. The full InChI is InChI=1S/C48H66O9Si/c1-8-9-25-39-40(26-27-41-42(53-39)34-52-46(55-41)37-23-17-12-18-24-37)54-45(49)30-48(5)44(57-58(6,7)47(2,3)4)29-28-38(51-32-36-21-15-11-16-22-36)43(56-48)33-50-31-35-19-13-10-14-20-35/h8-24,38-44,46H,25-34H2,1-7H3/b9-8-/t38-,39+,40-,41+,42-,43+,44+,46-,48-/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate?
[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate has a molecular weight of 815.13 g/mol, XLogP of 10.05, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate is sourced from PubChem (CID 101161640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).