(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol

C30H44O2Si — CID 11496385

IUPAC(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol
SMILESC[C@@H](/C=C/CO)[C@@]1(C)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C30H44O2Si/c1-24(15-14-22-31)30(7)21-20-25(29(30,5)6)23-32-33(28(2,3)4,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-19,24-25,31H,20-23H2,1-7H3/b15-14+/t24-,25-,30+/m0/s1
InChIKeyXPQHGBYIWKSMQV-LQCFGOCGSA-N
MW464.77 g/mol
LogP6.19
Rot. Bonds8

About (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol

(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol (PubChem CID 11496385) has the molecular formula C30H44O2Si and a molecular weight of 464.77 g/mol. Its IUPAC name is (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol
PubChem CID11496385
Molecular FormulaC30H44O2Si
Molecular Weight464.77 g/mol
Exact Mass464.31
IUPAC Name(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol
SMILESC[C@@H](/C=C/CO)[C@@]1(C)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C30H44O2Si/c1-24(15-14-22-31)30(7)21-20-25(29(30,5)6)23-32-33(28(2,3)4,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-19,24-25,31H,20-23H2,1-7H3/b15-14+/t24-,25-,30+/m0/s1
InChIKeyXPQHGBYIWKSMQV-LQCFGOCGSA-N
XLogP6.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.77
LogP ≤ 56.19
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 (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol?
The IUPAC name of (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol (CID 11496385) is (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol.
What is the SMILES notation for (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol?
The canonical SMILES for (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol is C[C@@H](/C=C/CO)[C@@]1(C)CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C.
What is the InChIKey of (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol?
The InChIKey is XPQHGBYIWKSMQV-LQCFGOCGSA-N. The full InChI is InChI=1S/C30H44O2Si/c1-24(15-14-22-31)30(7)21-20-25(29(30,5)6)23-32-33(28(2,3)4,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-19,24-25,31H,20-23H2,1-7H3/b15-14+/t24-,25-,30+/m0/s1.
What are the key properties of (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol?
(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol has a molecular weight of 464.77 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-en-1-ol is sourced from PubChem (CID 11496385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).