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

C32H40O4 — CID 11283210

IUPAC(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
SMILESC=CCc1c(OCc2ccccc2)cccc1C(=O)C#CCC[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C32H40O4/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/h4,6,8-9,14,16-17,20,22,27,32H,2-3,5,7,10,12-13,15,18-19,23-25H2,1H3/t27-,32?/m0/s1
InChIKeyMFYQBFDUAQEHCE-BSXJZHEVSA-N
MW488.67 g/mol
LogP7.45
Rot. Bonds14

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

(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one (PubChem CID 11283210) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one.

Molecular Properties

Compound Name(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
PubChem CID11283210
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one
SMILESC=CCc1c(OCc2ccccc2)cccc1C(=O)C#CCC[C@H](CCCCC)OC1CCCCO1
InChIInChI=1S/C32H40O4/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/h4,6,8-9,14,16-17,20,22,27,32H,2-3,5,7,10,12-13,15,18-19,23-25H2,1H3/t27-,32?/m0/s1
InChIKeyMFYQBFDUAQEHCE-BSXJZHEVSA-N
XLogP7.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.45
H-Bond Donors ≤ 50
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-one?
The IUPAC name of (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one (CID 11283210) is (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one.
What is the SMILES notation for (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one?
The canonical SMILES for (6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one 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-one?
The InChIKey is MFYQBFDUAQEHCE-BSXJZHEVSA-N. The full InChI is InChI=1S/C32H40O4/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/h4,6,8-9,14,16-17,20,22,27,32H,2-3,5,7,10,12-13,15,18-19,23-25H2,1H3/t27-,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-one?
(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-one has a molecular weight of 488.67 g/mol, XLogP of 7.45, 14 rotatable bonds, 0 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-one is sourced from PubChem (CID 11283210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).