(3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol

C31H36O4 — CID 24769876

IUPAC(3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol
SMILESC=CCCC(O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1
InChIInChI=1S/C31H36O4/c1-3-5-21-31(32,25-33-22-26-15-9-6-10-16-26)30(35-24-28-19-13-8-14-20-28)29(4-2)34-23-27-17-11-7-12-18-27/h3-4,6-20,29-30,32H,1-2,5,21-25H2/t29-,30+,31?/m1/s1
InChIKeyOCUAIWFYWPASJW-AWZUCMKVSA-N
MW472.63 g/mol
LogP6.26
Rot. Bonds16

About (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol

(3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol (PubChem CID 24769876) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol.

Molecular Properties

Compound Name(3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol
PubChem CID24769876
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name(3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol
SMILESC=CCCC(O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1
InChIInChI=1S/C31H36O4/c1-3-5-21-31(32,25-33-22-26-15-9-6-10-16-26)30(35-24-28-19-13-8-14-20-28)29(4-2)34-23-27-17-11-7-12-18-27/h3-4,6-20,29-30,32H,1-2,5,21-25H2/t29-,30+,31?/m1/s1
InChIKeyOCUAIWFYWPASJW-AWZUCMKVSA-N
XLogP6.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol
CID 101219986
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
penta-1,4-dien-3-yloxymethylbenzene
CID 102250646
(3S)-2,2-dimethyl-1-phenylmethoxyhex-5-en-3-ol
CID 53362755
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
(NZ)-N-[(3R,4R)-3,4-bis(phenylmethoxy)hex-5-enylidene]hydroxylamine
CID 23240840
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol?
The IUPAC name of (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol (CID 24769876) is (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol.
What is the SMILES notation for (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol?
The canonical SMILES for (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol is C=CCCC(O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1.
What is the InChIKey of (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol?
The InChIKey is OCUAIWFYWPASJW-AWZUCMKVSA-N. The full InChI is InChI=1S/C31H36O4/c1-3-5-21-31(32,25-33-22-26-15-9-6-10-16-26)30(35-24-28-19-13-8-14-20-28)29(4-2)34-23-27-17-11-7-12-18-27/h3-4,6-20,29-30,32H,1-2,5,21-25H2/t29-,30+,31?/m1/s1.
What are the key properties of (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol?
(3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol has a molecular weight of 472.63 g/mol, XLogP of 6.26, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol is sourced from PubChem (CID 24769876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).