(E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol

C30H44O5 — CID 11145338

IUPAC(E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol
SMILESCCCCC[C@@H](/C=C/[C@H](CCO)[C@@H](CC(OC)OC)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H44O5/c1-4-5-8-17-28(34-23-25-13-9-6-10-14-25)19-18-27(20-21-31)29(22-30(32-2)33-3)35-24-26-15-11-7-12-16-26/h6-7,9-16,18-19,27-31H,4-5,8,17,20-24H2,1-3H3/b19-18+/t27-,28+,29-/m1/s1
InChIKeyONAUSIUIJDKKQO-WBAYMCKCSA-N
MW484.68 g/mol
LogP6.30
Rot. Bonds19

About (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol

(E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol (PubChem CID 11145338) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol.

Molecular Properties

Compound Name(E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol
PubChem CID11145338
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol
SMILESCCCCC[C@@H](/C=C/[C@H](CCO)[C@@H](CC(OC)OC)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H44O5/c1-4-5-8-17-28(34-23-25-13-9-6-10-14-25)19-18-27(20-21-31)29(22-30(32-2)33-3)35-24-26-15-11-7-12-16-26/h6-7,9-16,18-19,27-31H,4-5,8,17,20-24H2,1-3H3/b19-18+/t27-,28+,29-/m1/s1
InChIKeyONAUSIUIJDKKQO-WBAYMCKCSA-N
XLogP6.30
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dien-1-ol
CID 11150405
3-phenylmethoxyhex-4-en-1-ol
CID 71334809
(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal
CID 86746684
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dienal
CID 11449051
4-phenylmethoxynonadecan-1-ol
CID 15735676
[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
3-methoxy-2-phenylmethoxy-N-propyloctadecan-1-amine
CID 54119978
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
1-phenylmethoxydecan-1-ol
CID 152749890

Frequently Asked Questions

What is the IUPAC name of (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol?
The IUPAC name of (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol (CID 11145338) is (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol.
What is the SMILES notation for (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol?
The canonical SMILES for (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol is CCCCC[C@@H](/C=C/[C@H](CCO)[C@@H](CC(OC)OC)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol?
The InChIKey is ONAUSIUIJDKKQO-WBAYMCKCSA-N. The full InChI is InChI=1S/C30H44O5/c1-4-5-8-17-28(34-23-25-13-9-6-10-14-25)19-18-27(20-21-31)29(22-30(32-2)33-3)35-24-26-15-11-7-12-16-26/h6-7,9-16,18-19,27-31H,4-5,8,17,20-24H2,1-3H3/b19-18+/t27-,28+,29-/m1/s1.
What are the key properties of (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol?
(E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol has a molecular weight of 484.68 g/mol, XLogP of 6.30, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol is sourced from PubChem (CID 11145338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).