(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol

C32H42O4 — CID 11156084

IUPAC(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
SMILESC=CCc1c(OCc2ccccc2)cccc1C(O)C#CCC[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C32H42O4/c1-3-5-7-18-27(36-32-23-12-13-24-34-32)19-10-11-21-30(33)28-20-14-22-31(29(28)15-4-2)35-25-26-16-8-6-9-17-26/h4,6,8-9,14,16-17,20,22,27,30,32-33H,2-3,5,7,10,12-13,15,18-19,23-25H2,1H3/t27-,30?,32?/m0/s1
InChIKeyQZLXRCBYRKIFSS-DNBJBPHPSA-N
MW490.68 g/mol
LogP7.30
Rot. Bonds14

About (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol

(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol (PubChem CID 11156084) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol.

Molecular Properties

Compound Name(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
PubChem CID11156084
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
SMILESC=CCc1c(OCc2ccccc2)cccc1C(O)C#CCC[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C32H42O4/c1-3-5-7-18-27(36-32-23-12-13-24-34-32)19-10-11-21-30(33)28-20-14-22-31(29(28)15-4-2)35-25-26-16-8-6-9-17-26/h4,6,8-9,14,16-17,20,22,27,30,32-33H,2-3,5,7,10,12-13,15,18-19,23-25H2,1H3/t27-,30?,32?/m0/s1
InChIKeyQZLXRCBYRKIFSS-DNBJBPHPSA-N
XLogP7.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
CID 56640235
2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)
CID 158691617
tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
CID 59906212
2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
CID 121279886
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-undec-1-en-4-yn-3-yloxyoxane
CID 100948235
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol?
The IUPAC name of (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol (CID 11156084) is (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol.
What is the SMILES notation for (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol?
The canonical SMILES for (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol is C=CCc1c(OCc2ccccc2)cccc1C(O)C#CCC[C@H](CCCCC)OC1CCCCO1.
What is the InChIKey of (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol?
The InChIKey is QZLXRCBYRKIFSS-DNBJBPHPSA-N. The full InChI is InChI=1S/C32H42O4/c1-3-5-7-18-27(36-32-23-12-13-24-34-32)19-10-11-21-30(33)28-20-14-22-31(29(28)15-4-2)35-25-26-16-8-6-9-17-26/h4,6,8-9,14,16-17,20,22,27,30,32-33H,2-3,5,7,10,12-13,15,18-19,23-25H2,1H3/t27-,30?,32?/m0/s1.
What are the key properties of (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol?
(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol has a molecular weight of 490.68 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol is sourced from PubChem (CID 11156084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).