(5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol

C27H48O2Si — CID 10836510

IUPAC(5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
SMILESCC1=C2C[C@](O)(C3=C(C)CC[C@H]3[C@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C27H48O2Si/c1-18-10-12-22-21(4)16-27(28,17-24(18)22)25-20(3)11-13-23(25)19(2)14-15-29-30(8,9)26(5,6)7/h19,21-23,28H,10-17H2,1-9H3/t19-,21+,22+,23+,27+/m1/s1
InChIKeyCMDCXHIGSUPCDY-YERQZKAHSA-N
MW432.77 g/mol
LogP7.65
Rot. Bonds6

About (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol

(5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol (PubChem CID 10836510) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol.

Molecular Properties

Compound Name(5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
PubChem CID10836510
Molecular FormulaC27H48O2Si
Molecular Weight432.77 g/mol
Exact Mass432.34
IUPAC Name(5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol
SMILESCC1=C2C[C@](O)(C3=C(C)CC[C@H]3[C@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C27H48O2Si/c1-18-10-12-22-21(4)16-27(28,17-24(18)22)25-20(3)11-13-23(25)19(2)14-15-29-30(8,9)26(5,6)7/h19,21-23,28H,10-17H2,1-9H3/t19-,21+,22+,23+,27+/m1/s1
InChIKeyCMDCXHIGSUPCDY-YERQZKAHSA-N
XLogP7.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
The IUPAC name of (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol (CID 10836510) is (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol.
What is the SMILES notation for (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
The canonical SMILES for (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol is CC1=C2C[C@](O)(C3=C(C)CC[C@H]3[C@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]2CC1.
What is the InChIKey of (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
The InChIKey is CMDCXHIGSUPCDY-YERQZKAHSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-18-10-12-22-21(4)16-27(28,17-24(18)22)25-20(3)11-13-23(25)19(2)14-15-29-30(8,9)26(5,6)7/h19,21-23,28H,10-17H2,1-9H3/t19-,21+,22+,23+,27+/m1/s1.
What are the key properties of (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol?
(5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol has a molecular weight of 432.77 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,7aS)-5-[(5S)-5-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-ol is sourced from PubChem (CID 10836510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).