(1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol

C28H40O4Si — CID 122396895

IUPAC(1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol
SMILESCC(C)(C)[Si](OC[C@H]1C[C@H]2CCCC[C@@H]2[C@H]([C@@H](O)CO)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H40O4Si/c1-28(2,3)33(23-13-6-4-7-14-23,24-15-8-5-9-16-24)31-20-22-18-21-12-10-11-17-25(21)27(32-22)26(30)19-29/h4-9,13-16,21-22,25-27,29-30H,10-12,17-20H2,1-3H3/t21-,22-,25+,26+,27-/m1/s1
InChIKeyLSSIORZVPXAFHV-KYJCGIAXSA-N
MW468.71 g/mol
LogP3.88
Rot. Bonds7

About (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol

(1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol (PubChem CID 122396895) has the molecular formula C28H40O4Si and a molecular weight of 468.71 g/mol. Its IUPAC name is (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol
PubChem CID122396895
Molecular FormulaC28H40O4Si
Molecular Weight468.71 g/mol
Exact Mass468.27
IUPAC Name(1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol
SMILESCC(C)(C)[Si](OC[C@H]1C[C@H]2CCCC[C@@H]2[C@H]([C@@H](O)CO)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H40O4Si/c1-28(2,3)33(23-13-6-4-7-14-23,24-15-8-5-9-16-24)31-20-22-18-21-12-10-11-17-25(21)27(32-22)26(30)19-29/h4-9,13-16,21-22,25-27,29-30H,10-12,17-20H2,1-3H3/t21-,22-,25+,26+,27-/m1/s1
InChIKeyLSSIORZVPXAFHV-KYJCGIAXSA-N
XLogP3.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol with MolForge

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Related Compounds

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[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
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(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 90339346
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 101223113
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxan-2-yl]ethanol
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(2R)-2-[(2R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2-hydroxy-1-phenylethanone
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(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
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(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-1-ol
CID 42600017

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol (CID 122396895) is (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol is CC(C)(C)[Si](OC[C@H]1C[C@H]2CCCC[C@@H]2[C@H]([C@@H](O)CO)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol?
The InChIKey is LSSIORZVPXAFHV-KYJCGIAXSA-N. The full InChI is InChI=1S/C28H40O4Si/c1-28(2,3)33(23-13-6-4-7-14-23,24-15-8-5-9-16-24)31-20-22-18-21-12-10-11-17-25(21)27(32-22)26(30)19-29/h4-9,13-16,21-22,25-27,29-30H,10-12,17-20H2,1-3H3/t21-,22-,25+,26+,27-/m1/s1.
What are the key properties of (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol?
(1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol has a molecular weight of 468.71 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,3R,4aR,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-1-yl]ethane-1,2-diol is sourced from PubChem (CID 122396895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).