(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one

C24H38O4 — CID 11132920

IUPAC(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C24H38O4/c1-8-9-10-16(3)22(26)20(7)23(27)18(5)13-15(2)14-19(6)24-17(4)11-12-21(25)28-24/h8-12,14,16-20,22-24,26-27H,1,13H2,2-7H3/b10-9-,15-14-/t16-,17-,18-,19-,20+,22-,23+,24-/m0/s1
InChIKeyCODXOZUBSINYKM-LSHFNGLVSA-N
MW390.56 g/mol
LogP4.45
Rot. Bonds10

About (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one (PubChem CID 11132920) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
PubChem CID11132920
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C24H38O4/c1-8-9-10-16(3)22(26)20(7)23(27)18(5)13-15(2)14-19(6)24-17(4)11-12-21(25)28-24/h8-12,14,16-20,22-24,26-27H,1,13H2,2-7H3/b10-9-,15-14-/t16-,17-,18-,19-,20+,22-,23+,24-/m0/s1
InChIKeyCODXOZUBSINYKM-LSHFNGLVSA-N
XLogP4.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one (CID 11132920) is (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@H]1OC(=O)C=C[C@@H]1C.
What is the InChIKey of (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is CODXOZUBSINYKM-LSHFNGLVSA-N. The full InChI is InChI=1S/C24H38O4/c1-8-9-10-16(3)22(26)20(7)23(27)18(5)13-15(2)14-19(6)24-17(4)11-12-21(25)28-24/h8-12,14,16-20,22-24,26-27H,1,13H2,2-7H3/b10-9-,15-14-/t16-,17-,18-,19-,20+,22-,23+,24-/m0/s1.
What are the key properties of (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 390.56 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2S,3Z,6S,7R,8S,9S,10S,11Z)-7,9-dihydroxy-4,6,8,10-tetramethyltetradeca-3,11,13-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 11132920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).