(3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol

C20H38O2Si — CID 10759482

IUPAC(3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCCCC[C@]21O
InChIInChI=1S/C20H38O2Si/c1-19(2,3)23(4,5)22-16-10-12-18-14-13-17-11-8-6-7-9-15-20(17,18)21/h10,12,17-18,21H,6-9,11,13-16H2,1-5H3/b12-10+/t17-,18+,20+/m1/s1
InChIKeyINQKHJPFMWQDOM-FJGDOVBOSA-N
MW338.61 g/mol
LogP5.68
Rot. Bonds4

About (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol

(3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol (PubChem CID 10759482) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol
PubChem CID10759482
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCCCC[C@]21O
InChIInChI=1S/C20H38O2Si/c1-19(2,3)23(4,5)22-16-10-12-18-14-13-17-11-8-6-7-9-15-20(17,18)21/h10,12,17-18,21H,6-9,11,13-16H2,1-5H3/b12-10+/t17-,18+,20+/m1/s1
InChIKeyINQKHJPFMWQDOM-FJGDOVBOSA-N
XLogP5.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.68
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 (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol?
The IUPAC name of (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol (CID 10759482) is (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol.
What is the SMILES notation for (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol?
The canonical SMILES for (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol is CC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCCCC[C@]21O.
What is the InChIKey of (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol?
The InChIKey is INQKHJPFMWQDOM-FJGDOVBOSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-19(2,3)23(4,5)22-16-10-12-18-14-13-17-11-8-6-7-9-15-20(17,18)21/h10,12,17-18,21H,6-9,11,13-16H2,1-5H3/b12-10+/t17-,18+,20+/m1/s1.
What are the key properties of (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol?
(3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol has a molecular weight of 338.61 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-3a-ol is sourced from PubChem (CID 10759482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).