(2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine

C43H54O9 — CID 101188056

IUPAC(2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
SMILESC=CC[C@@H]1O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@]2(C)[C@H](OCc2ccccc2)C[C@H]1O[C@H]1C=CCO[C@@H]1COCOC
InChIInChI=1S/C43H54O9/c1-4-15-35-38(50-36-22-14-23-47-39(36)29-46-31-44-3)25-41(49-28-34-20-12-7-13-21-34)43(2)42(51-35)24-37(48-27-33-18-10-6-11-19-33)40(52-43)30-45-26-32-16-8-5-9-17-32/h4-14,16-22,35-42H,1,15,23-31H2,2-3H3/t35-,36-,37-,38+,39+,40+,41+,42+,43-/m0/s1
InChIKeyAWLJZEUZGXLQDG-ASYBEDIMSA-N
MW714.90 g/mol
LogP6.98
Rot. Bonds18

About (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine

(2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine (PubChem CID 101188056) has the molecular formula C43H54O9 and a molecular weight of 714.90 g/mol. Its IUPAC name is (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
PubChem CID101188056
Molecular FormulaC43H54O9
Molecular Weight714.90 g/mol
Exact Mass714.38
IUPAC Name(2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
SMILESC=CC[C@@H]1O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@]2(C)[C@H](OCc2ccccc2)C[C@H]1O[C@H]1C=CCO[C@@H]1COCOC
InChIInChI=1S/C43H54O9/c1-4-15-35-38(50-36-22-14-23-47-39(36)29-46-31-44-3)25-41(49-28-34-20-12-7-13-21-34)43(2)42(51-35)24-37(48-27-33-18-10-6-11-19-33)40(52-43)30-45-26-32-16-8-5-9-17-32/h4-14,16-22,35-42H,1,15,23-31H2,2-3H3/t35-,36-,37-,38+,39+,40+,41+,42+,43-/m0/s1
InChIKeyAWLJZEUZGXLQDG-ASYBEDIMSA-N
XLogP6.98
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.90
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine with MolForge

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Related Compounds

(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[[(2R,3S)-2-prop-2-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
CID 101188059
(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
CID 10996032
(2R,3S,5R,6S)-3-methoxy-2-(methoxymethyl)-5-phenylmethoxy-6-prop-2-enyloxane
CID 11771197
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(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
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S,3R,5Z,7S,8R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-8-prop-2-enyl-3,4,7,8-tetrahydro-2H-oxocin-7-yl]oxy]prop-2-en-1-ol
CID 101454206
(2R,3R,5R)-2-(methoxymethoxymethyl)-5-phenylmethoxyoxolan-3-ol
CID 102065732
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 11328036

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
The IUPAC name of (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine (CID 101188056) is (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine.
What is the SMILES notation for (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
The canonical SMILES for (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine is C=CC[C@@H]1O[C@@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@]2(C)[C@H](OCc2ccccc2)C[C@H]1O[C@H]1C=CCO[C@@H]1COCOC.
What is the InChIKey of (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
The InChIKey is AWLJZEUZGXLQDG-ASYBEDIMSA-N. The full InChI is InChI=1S/C43H54O9/c1-4-15-35-38(50-36-22-14-23-47-39(36)29-46-31-44-3)25-41(49-28-34-20-12-7-13-21-34)43(2)42(51-35)24-37(48-27-33-18-10-6-11-19-33)40(52-43)30-45-26-32-16-8-5-9-17-32/h4-14,16-22,35-42H,1,15,23-31H2,2-3H3/t35-,36-,37-,38+,39+,40+,41+,42+,43-/m0/s1.
What are the key properties of (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine?
(2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine has a molecular weight of 714.90 g/mol, XLogP of 6.98, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,6S,7R,9R,9aS)-7-[[(2R,3S)-2-(methoxymethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine is sourced from PubChem (CID 101188056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).