(E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol

C33H58O6Si — CID 10674736

IUPAC(E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol
SMILESCOc1ccc(CO[C@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)[C@H](C)[C@@H](O)CCO)cc1
InChIInChI=1S/C33H58O6Si/c1-22(2)40(23(3)4,24(5)6)39-31-16-13-28(20-32(31)37-10)19-25(7)33(26(8)30(35)17-18-34)38-21-27-11-14-29(36-9)15-12-27/h11-12,14-15,19,22-24,26,28,30-35H,13,16-18,20-21H2,1-10H3/b25-19+/t26-,28+,30+,31-,32-,33-/m1/s1
InChIKeyKRHVJUCZGCKQLO-VWBUXLMQSA-N
MW578.91 g/mol
LogP7.28
Rot. Bonds16

About (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol

(E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol (PubChem CID 10674736) has the molecular formula C33H58O6Si and a molecular weight of 578.91 g/mol. Its IUPAC name is (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol.

Molecular Properties

Compound Name(E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol
PubChem CID10674736
Molecular FormulaC33H58O6Si
Molecular Weight578.91 g/mol
Exact Mass578.40
IUPAC Name(E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol
SMILESCOc1ccc(CO[C@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)[C@H](C)[C@@H](O)CCO)cc1
InChIInChI=1S/C33H58O6Si/c1-22(2)40(23(3)4,24(5)6)39-31-16-13-28(20-32(31)37-10)19-25(7)33(26(8)30(35)17-18-34)38-21-27-11-14-29(36-9)15-12-27/h11-12,14-15,19,22-24,26,28,30-35H,13,16-18,20-21H2,1-10H3/b25-19+/t26-,28+,30+,31-,32-,33-/m1/s1
InChIKeyKRHVJUCZGCKQLO-VWBUXLMQSA-N
XLogP7.28
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol?
The IUPAC name of (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol (CID 10674736) is (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol.
What is the SMILES notation for (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol?
The canonical SMILES for (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol is COc1ccc(CO[C@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C2)[C@H](C)[C@@H](O)CCO)cc1.
What is the InChIKey of (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol?
The InChIKey is KRHVJUCZGCKQLO-VWBUXLMQSA-N. The full InChI is InChI=1S/C33H58O6Si/c1-22(2)40(23(3)4,24(5)6)39-31-16-13-28(20-32(31)37-10)19-25(7)33(26(8)30(35)17-18-34)38-21-27-11-14-29(36-9)15-12-27/h11-12,14-15,19,22-24,26,28,30-35H,13,16-18,20-21H2,1-10H3/b25-19+/t26-,28+,30+,31-,32-,33-/m1/s1.
What are the key properties of (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol?
(E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol has a molecular weight of 578.91 g/mol, XLogP of 7.28, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R,5S)-5-[(4-methoxyphenyl)methoxy]-7-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-4,6-dimethylhept-6-ene-1,3-diol is sourced from PubChem (CID 10674736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).