[(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate

C32H52O5Si — CID 91413841

IUPAC[(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(C)=CCCC(C)C)[C@@H]2OC)cc1
InChIInChI=1S/C32H52O5Si/c1-23(2)12-11-13-24(3)30-26(22-36-38(9,10)32(4,5)6)17-20-28(31(30)35-8)37-29(33)21-16-25-14-18-27(34-7)19-15-25/h13-16,18-19,21,23,26,28,30-31H,11-12,17,20,22H2,1-10H3/t26-,28?,30-,31-/m1/s1
InChIKeyHKEQVIZHEPOIHJ-KCFDROKRSA-N
MW544.85 g/mol
LogP8.07
Rot. Bonds12

About [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate

[(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 91413841) has the molecular formula C32H52O5Si and a molecular weight of 544.85 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID91413841
Molecular FormulaC32H52O5Si
Molecular Weight544.85 g/mol
Exact Mass544.36
IUPAC Name[(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(C)=CCCC(C)C)[C@@H]2OC)cc1
InChIInChI=1S/C32H52O5Si/c1-23(2)12-11-13-24(3)30-26(22-36-38(9,10)32(4,5)6)17-20-28(31(30)35-8)37-29(33)21-16-25-14-18-27(34-7)19-15-25/h13-16,18-19,21,23,26,28,30-31H,11-12,17,20,22H2,1-10H3/t26-,28?,30-,31-/m1/s1
InChIKeyHKEQVIZHEPOIHJ-KCFDROKRSA-N
XLogP8.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 91413841) is [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC2CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(C)=CCCC(C)C)[C@@H]2OC)cc1.
What is the InChIKey of [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is HKEQVIZHEPOIHJ-KCFDROKRSA-N. The full InChI is InChI=1S/C32H52O5Si/c1-23(2)12-11-13-24(3)30-26(22-36-38(9,10)32(4,5)6)17-20-28(31(30)35-8)37-29(33)21-16-25-14-18-27(34-7)19-15-25/h13-16,18-19,21,23,26,28,30-31H,11-12,17,20,22H2,1-10H3/t26-,28?,30-,31-/m1/s1.
What are the key properties of [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate?
[(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 544.85 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91413841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).