(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol

C25H40O5Si — CID 11419511

IUPAC(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@]1(C)O[C@]2(C)CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O5Si/c1-9-13-19(26)25(6)21(29-31(7,8)23(2,3)4)16-20-24(5,30-25)17-27-22(28-20)18-14-11-10-12-15-18/h9-12,14-15,19-22,26H,1,13,16-17H2,2-8H3/t19-,20-,21+,22+,24+,25-/m0/s1
InChIKeyIMGWPGHHSWPYBB-OHLCYODYSA-N
MW448.68 g/mol
LogP5.37
Rot. Bonds6

About (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol

(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol (PubChem CID 11419511) has the molecular formula C25H40O5Si and a molecular weight of 448.68 g/mol. Its IUPAC name is (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
PubChem CID11419511
Molecular FormulaC25H40O5Si
Molecular Weight448.68 g/mol
Exact Mass448.26
IUPAC Name(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@]1(C)O[C@]2(C)CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40O5Si/c1-9-13-19(26)25(6)21(29-31(7,8)23(2,3)4)16-20-24(5,30-25)17-27-22(28-20)18-14-11-10-12-15-18/h9-12,14-15,19-22,26H,1,13,16-17H2,2-8H3/t19-,20-,21+,22+,24+,25-/m0/s1
InChIKeyIMGWPGHHSWPYBB-OHLCYODYSA-N
XLogP5.37
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol with MolForge

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Related Compounds

methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate
CID 11440758
[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
CID 134933031
(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol
CID 11222143
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
[(2S,4R,5R)-5-methyl-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-yl]methanol
CID 11470665
(1S,3R,6R,8S,10R,12S,14R,15S,17R)-17-methoxy-3-methyl-6-phenyl-15-prop-2-enyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-14-ol
CID 11683448
4-ethenyl-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 68896314
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
CID 142700779
tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane
CID 50992961
(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
(1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol
CID 134851798
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylazetidin-2-one
CID 101383304

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol (CID 11419511) is (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol is C=CC[C@H](O)[C@]1(C)O[C@]2(C)CO[C@@H](c3ccccc3)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol?
The InChIKey is IMGWPGHHSWPYBB-OHLCYODYSA-N. The full InChI is InChI=1S/C25H40O5Si/c1-9-13-19(26)25(6)21(29-31(7,8)23(2,3)4)16-20-24(5,30-25)17-27-22(28-20)18-14-11-10-12-15-18/h9-12,14-15,19-22,26H,1,13,16-17H2,2-8H3/t19-,20-,21+,22+,24+,25-/m0/s1.
What are the key properties of (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol?
(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol has a molecular weight of 448.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol is sourced from PubChem (CID 11419511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).