2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol

C33H56O6Si — CID 11017280

IUPAC2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol
SMILESCOc1ccc([C@H]2O[C@@H](CCO)[C@@H](C)[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C3)O2)cc1
InChIInChI=1S/C33H56O6Si/c1-21(2)40(22(3)4,23(5)6)39-30-16-11-26(20-31(30)36-10)19-24(7)32-25(8)29(17-18-34)37-33(38-32)27-12-14-28(35-9)15-13-27/h12-15,19,21-23,25-26,29-34H,11,16-18,20H2,1-10H3/b24-19+/t25-,26+,29+,30-,31-,32-,33+/m1/s1
InChIKeyIAPGQJPZYZUORD-YIAVYZLKSA-N
MW576.89 g/mol
LogP7.82
Rot. Bonds12

About 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol

2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol (PubChem CID 11017280) has the molecular formula C33H56O6Si and a molecular weight of 576.89 g/mol. Its IUPAC name is 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol
PubChem CID11017280
Molecular FormulaC33H56O6Si
Molecular Weight576.89 g/mol
Exact Mass576.38
IUPAC Name2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol
SMILESCOc1ccc([C@H]2O[C@@H](CCO)[C@@H](C)[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C3)O2)cc1
InChIInChI=1S/C33H56O6Si/c1-21(2)40(22(3)4,23(5)6)39-30-16-11-26(20-31(30)36-10)19-24(7)32-25(8)29(17-18-34)37-33(38-32)27-12-14-28(35-9)15-13-27/h12-15,19,21-23,25-26,29-34H,11,16-18,20H2,1-10H3/b24-19+/t25-,26+,29+,30-,31-,32-,33+/m1/s1
InChIKeyIAPGQJPZYZUORD-YIAVYZLKSA-N
XLogP7.82
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol?
The IUPAC name of 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol (CID 11017280) is 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol.
What is the SMILES notation for 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol?
The canonical SMILES for 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol is COc1ccc([C@H]2O[C@@H](CCO)[C@@H](C)[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C3)O2)cc1.
What is the InChIKey of 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol?
The InChIKey is IAPGQJPZYZUORD-YIAVYZLKSA-N. The full InChI is InChI=1S/C33H56O6Si/c1-21(2)40(22(3)4,23(5)6)39-30-16-11-26(20-31(30)36-10)19-24(7)32-25(8)29(17-18-34)37-33(38-32)27-12-14-28(35-9)15-13-27/h12-15,19,21-23,25-26,29-34H,11,16-18,20H2,1-10H3/b24-19+/t25-,26+,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol?
2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol has a molecular weight of 576.89 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R,6S)-2-(4-methoxyphenyl)-6-[(E)-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]prop-1-en-2-yl]-5-methyl-1,3-dioxan-4-yl]ethanol is sourced from PubChem (CID 11017280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).