(2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one

C31H44O4 — CID 25188765

IUPAC(2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one
SMILESC=C/C=C(\C)CCC(O)C/C=C\C=C(/C)C(O)CC/C=C/C=C\C=C/C[C@@H]1OC(=O)C=C(C)[C@@H]1C
InChIInChI=1S/C31H44O4/c1-6-16-24(2)21-22-28(32)18-15-14-17-25(3)29(33)19-12-10-8-7-9-11-13-20-30-27(5)26(4)23-31(34)35-30/h6-11,13-17,23,27-30,32-33H,1,12,18-22H2,2-5H3/b9-7-,10-8+,13-11-,15-14-,24-16+,25-17+/t27-,28?,29?,30-/m0/s1
InChIKeyRGBYWZNUGLOERG-SLDLAKAUSA-N
MW480.69 g/mol
LogP6.86
Rot. Bonds15

About (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one (PubChem CID 25188765) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one
PubChem CID25188765
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name(2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one
SMILESC=C/C=C(\C)CCC(O)C/C=C\C=C(/C)C(O)CC/C=C/C=C\C=C/C[C@@H]1OC(=O)C=C(C)[C@@H]1C
InChIInChI=1S/C31H44O4/c1-6-16-24(2)21-22-28(32)18-15-14-17-25(3)29(33)19-12-10-8-7-9-11-13-20-30-27(5)26(4)23-31(34)35-30/h6-11,13-17,23,27-30,32-33H,1,12,18-22H2,2-5H3/b9-7-,10-8+,13-11-,15-14-,24-16+,25-17+/t27-,28?,29?,30-/m0/s1
InChIKeyRGBYWZNUGLOERG-SLDLAKAUSA-N
XLogP6.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one (CID 25188765) is (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one is C=C/C=C(\C)CCC(O)C/C=C\C=C(/C)C(O)CC/C=C/C=C\C=C/C[C@@H]1OC(=O)C=C(C)[C@@H]1C.
What is the InChIKey of (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is RGBYWZNUGLOERG-SLDLAKAUSA-N. The full InChI is InChI=1S/C31H44O4/c1-6-16-24(2)21-22-28(32)18-15-14-17-25(3)29(33)19-12-10-8-7-9-11-13-20-30-27(5)26(4)23-31(34)35-30/h6-11,13-17,23,27-30,32-33H,1,12,18-22H2,2-5H3/b9-7-,10-8+,13-11-,15-14-,24-16+,25-17+/t27-,28?,29?,30-/m0/s1.
What are the key properties of (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 480.69 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2Z,4Z,6E,11E,13Z,19E)-10,16-dihydroxy-11,19-dimethyldocosa-2,4,6,11,13,19,21-heptaenyl]-3,4-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 25188765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).