(2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol

C34H62O3Si2 — CID 90879503

IUPAC(2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol
SMILESCCCC[Si](C)(C)O[C@@H]1CC(C=CC2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CO)=C(C)[C@@H](O[Si](C)(C)CCCC)C1
InChIInChI=1S/C34H62O3Si2/c1-10-12-21-38(6,7)36-30-23-29(27(4)33(24-30)37-39(8,9)22-13-11-2)17-16-28-15-14-20-34(5)31(26(3)25-35)18-19-32(28)34/h15-17,26,30-33,35H,10-14,18-25H2,1-9H3/t26-,30-,31-,32?,33+,34-/m1/s1
InChIKeyPJGVJEJCXUYPOT-OVIGHGJOSA-N
MW575.04 g/mol
LogP9.81
Rot. Bonds14

About (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol

(2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol (PubChem CID 90879503) has the molecular formula C34H62O3Si2 and a molecular weight of 575.04 g/mol. Its IUPAC name is (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol
PubChem CID90879503
Molecular FormulaC34H62O3Si2
Molecular Weight575.04 g/mol
Exact Mass574.42
IUPAC Name(2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol
SMILESCCCC[Si](C)(C)O[C@@H]1CC(C=CC2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CO)=C(C)[C@@H](O[Si](C)(C)CCCC)C1
InChIInChI=1S/C34H62O3Si2/c1-10-12-21-38(6,7)36-30-23-29(27(4)33(24-30)37-39(8,9)22-13-11-2)17-16-28-15-14-20-34(5)31(26(3)25-35)18-19-32(28)34/h15-17,26,30-33,35H,10-14,18-25H2,1-9H3/t26-,30-,31-,32?,33+,34-/m1/s1
InChIKeyPJGVJEJCXUYPOT-OVIGHGJOSA-N
XLogP9.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol with MolForge

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Related Compounds

(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2,4-dimethylcyclohex-4-ene-1,3-diol
CID 44555479
(1R,3aS,7aR)-1-[(2R)-6-deuteriooxy-6-methylheptan-2-yl]-4-[(Z)-2-[(3S,5R)-3,5-dideuteriooxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroindene
CID 45484859
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol
CID 45484898
1alpha,25-dihydroxy-14-epiprevitamin D3/1alpha,25-dihydroxy-14-epiprecholecalciferol
CID 5283738
1,25-Dihydroxy-19-norprevitamin D3
CID 9547306
2-[(E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-ol
CID 53477886
1,25-Dihydroxy-previtamin D(3)
CID 6438507
1-Hydroxyprevitamin D3
CID 6450023
Calcitriol Impurity 26
CID 9931749
24-Cyclopropyl-1alpha,3beta-bis(((1,1-dimethylethyl)dimethylsilyl)oxy)-9,10-secochola-5,7,10(19),22-tetraen-24-ol, (5Z,7E,22E,24S)-
CID 71587427
(1S,5R,E)-5-(tert-butyldimethylsilyloxy)-3-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methyldihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-2-Methylenecyclohexanol
CID 11060454
(6Z)-(1S,3R)-9,14,19,19,19-pentadeuterio-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol
CID 9547346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol (CID 90879503) is (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol is CCCC[Si](C)(C)O[C@@H]1CC(C=CC2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CO)=C(C)[C@@H](O[Si](C)(C)CCCC)C1.
What is the InChIKey of (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol?
The InChIKey is PJGVJEJCXUYPOT-OVIGHGJOSA-N. The full InChI is InChI=1S/C34H62O3Si2/c1-10-12-21-38(6,7)36-30-23-29(27(4)33(24-30)37-39(8,9)22-13-11-2)17-16-28-15-14-20-34(5)31(26(3)25-35)18-19-32(28)34/h15-17,26,30-33,35H,10-14,18-25H2,1-9H3/t26-,30-,31-,32?,33+,34-/m1/s1.
What are the key properties of (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol?
(2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol has a molecular weight of 575.04 g/mol, XLogP of 9.81, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,7aR)-4-[2-[(3S,5R)-3,5-bis[[butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]propan-1-ol is sourced from PubChem (CID 90879503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).