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

C20H38O2Si — CID 138968869

IUPAC(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)C2C(C)CC[C@@H](C(C)C)C12O
InChIInChI=1S/C20H38O2Si/c1-13(2)16-11-10-14(3)18-17(12-15(4)20(16,18)21)22-23(8,9)19(5,6)7/h12-14,16-18,21H,10-11H2,1-9H3/t14?,16-,17?,18?,20?/m0/s1
InChIKeyPKSGABAQVVROHJ-VGSOKKFPSA-N
MW338.61 g/mol
LogP5.39
Rot. Bonds3

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

(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol (PubChem CID 138968869) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol.

Molecular Properties

Compound Name(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol
PubChem CID138968869
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)C2C(C)CC[C@@H](C(C)C)C12O
InChIInChI=1S/C20H38O2Si/c1-13(2)16-11-10-14(3)18-17(12-15(4)20(16,18)21)22-23(8,9)19(5,6)7/h12-14,16-18,21H,10-11H2,1-9H3/t14?,16-,17?,18?,20?/m0/s1
InChIKeyPKSGABAQVVROHJ-VGSOKKFPSA-N
XLogP5.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.39
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 (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The IUPAC name of (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol (CID 138968869) is (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol.
What is the SMILES notation for (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The canonical SMILES for (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol is CC1=CC(O[Si](C)(C)C(C)(C)C)C2C(C)CC[C@@H](C(C)C)C12O.
What is the InChIKey of (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
The InChIKey is PKSGABAQVVROHJ-VGSOKKFPSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-13(2)16-11-10-14(3)18-17(12-15(4)20(16,18)21)22-23(8,9)19(5,6)7/h12-14,16-18,21H,10-11H2,1-9H3/t14?,16-,17?,18?,20?/m0/s1.
What are the key properties of (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol?
(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol has a molecular weight of 338.61 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol is sourced from PubChem (CID 138968869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).