(2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol

C32H44O5 — CID 53483715

IUPAC(2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol
SMILESCOc1ccc(COCCC[C@H]2O[C@@H](C3=C[C@@H](C(C)C)CC[C@@H]3OCc3ccccc3)C[C@@]2(C)O)cc1
InChIInChI=1S/C32H44O5/c1-23(2)26-14-17-29(36-22-24-9-6-5-7-10-24)28(19-26)30-20-32(3,33)31(37-30)11-8-18-35-21-25-12-15-27(34-4)16-13-25/h5-7,9-10,12-13,15-16,19,23,26,29-31,33H,8,11,14,17-18,20-22H2,1-4H3/t26-,29-,30+,31+,32+/m0/s1
InChIKeyKXUNWRQIGYPBQL-XAFFTLPBSA-N
MW508.70 g/mol
LogP6.48
Rot. Bonds12

About (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol

(2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol (PubChem CID 53483715) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol
PubChem CID53483715
Molecular FormulaC32H44O5
Molecular Weight508.70 g/mol
Exact Mass508.32
IUPAC Name(2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol
SMILESCOc1ccc(COCCC[C@H]2O[C@@H](C3=C[C@@H](C(C)C)CC[C@@H]3OCc3ccccc3)C[C@@]2(C)O)cc1
InChIInChI=1S/C32H44O5/c1-23(2)26-14-17-29(36-22-24-9-6-5-7-10-24)28(19-26)30-20-32(3,33)31(37-30)11-8-18-35-21-25-12-15-27(34-4)16-13-25/h5-7,9-10,12-13,15-16,19,23,26,29-31,33H,8,11,14,17-18,20-22H2,1-4H3/t26-,29-,30+,31+,32+/m0/s1
InChIKeyKXUNWRQIGYPBQL-XAFFTLPBSA-N
XLogP6.48
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine
CID 122385504
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 11409253
1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
CID 134940137
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol?
The IUPAC name of (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol (CID 53483715) is (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol?
The canonical SMILES for (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol is COc1ccc(COCCC[C@H]2O[C@@H](C3=C[C@@H](C(C)C)CC[C@@H]3OCc3ccccc3)C[C@@]2(C)O)cc1.
What is the InChIKey of (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol?
The InChIKey is KXUNWRQIGYPBQL-XAFFTLPBSA-N. The full InChI is InChI=1S/C32H44O5/c1-23(2)26-14-17-29(36-22-24-9-6-5-7-10-24)28(19-26)30-20-32(3,33)31(37-30)11-8-18-35-21-25-12-15-27(34-4)16-13-25/h5-7,9-10,12-13,15-16,19,23,26,29-31,33H,8,11,14,17-18,20-22H2,1-4H3/t26-,29-,30+,31+,32+/m0/s1.
What are the key properties of (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol?
(2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol has a molecular weight of 508.70 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-methyl-5-[(3R,6S)-6-phenylmethoxy-3-propan-2-ylcyclohexen-1-yl]oxolan-3-ol is sourced from PubChem (CID 53483715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).