6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one

C27H44O6 — CID 139540546

IUPAC6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one
SMILESC=CC(=C)CCC(O)CCC(CCCC(O)CCC(=O)C=C)COCC(O)CCC(=O)C=C
InChIInChI=1S/C27H44O6/c1-5-21(4)11-13-26(31)14-12-22(9-8-10-25(30)17-15-23(28)6-2)19-33-20-27(32)18-16-24(29)7-3/h5-7,22,25-27,30-32H,1-4,8-20H2
InChIKeySORBVPPGTIUPEA-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.25
Rot. Bonds23

About 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one

6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one (PubChem CID 139540546) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one.

Molecular Properties

Compound Name6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one
PubChem CID139540546
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one
SMILESC=CC(=C)CCC(O)CCC(CCCC(O)CCC(=O)C=C)COCC(O)CCC(=O)C=C
InChIInChI=1S/C27H44O6/c1-5-21(4)11-13-26(31)14-12-22(9-8-10-25(30)17-15-23(28)6-2)19-33-20-27(32)18-16-24(29)7-3/h5-7,22,25-27,30-32H,1-4,8-20H2
InChIKeySORBVPPGTIUPEA-UHFFFAOYSA-N
XLogP4.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one?
The IUPAC name of 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one (CID 139540546) is 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one.
What is the SMILES notation for 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one?
The canonical SMILES for 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one is C=CC(=C)CCC(O)CCC(CCCC(O)CCC(=O)C=C)COCC(O)CCC(=O)C=C.
What is the InChIKey of 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one?
The InChIKey is SORBVPPGTIUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-5-21(4)11-13-26(31)14-12-22(9-8-10-25(30)17-15-23(28)6-2)19-33-20-27(32)18-16-24(29)7-3/h5-7,22,25-27,30-32H,1-4,8-20H2.
What are the key properties of 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one?
6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one has a molecular weight of 464.64 g/mol, XLogP of 4.25, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dihydroxy-10-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-16-methylideneoctadeca-1,17-dien-3-one is sourced from PubChem (CID 139540546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).