(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one

C32H50O4 — CID 102351634

IUPAC(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)[C@@H](O)CC(C)C
InChIInChI=1S/C32H50O4/c1-22(2)19-29(34)30(35)25(5)15-9-13-23(3)11-8-12-24(4)14-10-17-32(7)18-16-27-21-28(33)20-26(6)31(27)36-32/h11,14,20-22,25,29,33-34H,8-10,12-13,15-19H2,1-7H3/b23-11+,24-14+/t25?,29-,32+/m0/s1
InChIKeyHGXRZMYVLWOAJX-KLLREJPQSA-N
MW498.75 g/mol
LogP8.02
Rot. Bonds14

About (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one

(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one (PubChem CID 102351634) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one.

Molecular Properties

Compound Name(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one
PubChem CID102351634
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)[C@@H](O)CC(C)C
InChIInChI=1S/C32H50O4/c1-22(2)19-29(34)30(35)25(5)15-9-13-23(3)11-8-12-24(4)14-10-17-32(7)18-16-27-21-28(33)20-26(6)31(27)36-32/h11,14,20-22,25,29,33-34H,8-10,12-13,15-19H2,1-7H3/b23-11+,24-14+/t25?,29-,32+/m0/s1
InChIKeyHGXRZMYVLWOAJX-KLLREJPQSA-N
XLogP8.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one with MolForge

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Related Compounds

(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one
CID 24795936
(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
CID 164609879
(2R)-2-[(3E,7E,11E,13R)-13-hydroxy-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
CID 102351627
(2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
CID 11430657
(4R,6S,10E)-4-(methoxymethoxy)-13-[(2R)-6-(methoxymethoxy)-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,10-dien-5-one
CID 24796377
(2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
CID 126648142
[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate
CID 24795935
2,6,8-trimethyl-2-[(3E,8E)-4,9,13-trimethyltetradeca-3,8,12-trienyl]-3,4-dihydrochromene
CID 176937160
(2R)-2,7,8-trimethyl-2-[(8S)-4,8,12-trimethyltrideca-3,11-dienyl]-3,4-dihydrochromen-6-ol
CID 123377482
(2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-N-[(3-methoxyphenyl)methyl]-2,6,10-trimethyltrideca-2,6,10-trienamide
CID 162652964
(2R)-6-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]peroxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 163185406
(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
CID 162963850

Frequently Asked Questions

What is the IUPAC name of (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one?
The IUPAC name of (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one (CID 102351634) is (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one.
What is the SMILES notation for (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one?
The canonical SMILES for (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one is C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)[C@@H](O)CC(C)C.
What is the InChIKey of (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one?
The InChIKey is HGXRZMYVLWOAJX-KLLREJPQSA-N. The full InChI is InChI=1S/C32H50O4/c1-22(2)19-29(34)30(35)25(5)15-9-13-23(3)11-8-12-24(4)14-10-17-32(7)18-16-27-21-28(33)20-26(6)31(27)36-32/h11,14,20-22,25,29,33-34H,8-10,12-13,15-19H2,1-7H3/b23-11+,24-14+/t25?,29-,32+/m0/s1.
What are the key properties of (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one?
(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one has a molecular weight of 498.75 g/mol, XLogP of 8.02, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one is sourced from PubChem (CID 102351634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).