[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate

C29H42O4 — CID 24795935

IUPAC[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)C)O2
InChIInChI=1S/C29H42O4/c1-20(2)13-14-27(31)22(4)12-8-10-21(3)11-9-16-29(7)17-15-25-19-26(32-24(6)30)18-23(5)28(25)33-29/h11,13-14,18-20,22H,8-10,12,15-17H2,1-7H3/b14-13+,21-11+/t22-,29+/m0/s1
InChIKeyCBQKSRUOKOCESL-NBBVVGMNSA-N
MW454.65 g/mol
LogP7.32
Rot. Bonds11

About [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate

[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate (PubChem CID 24795935) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate
PubChem CID24795935
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)C)O2
InChIInChI=1S/C29H42O4/c1-20(2)13-14-27(31)22(4)12-8-10-21(3)11-9-16-29(7)17-15-25-19-26(32-24(6)30)18-23(5)28(25)33-29/h11,13-14,18-20,22H,8-10,12,15-17H2,1-7H3/b14-13+,21-11+/t22-,29+/m0/s1
InChIKeyCBQKSRUOKOCESL-NBBVVGMNSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate 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
(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
4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
CID 67350936
(2S)-6-methoxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene
CID 163010876
methyl 9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoate
CID 162893087
(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
(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
[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 162861566
4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
CID 164614143
2,6,8-trimethyl-2-[(3E,8E)-4,9,13-trimethyltetradeca-3,8,12-trienyl]-3,4-dihydrochromene
CID 176937160
(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
CID 164609879
(2R)-2,7,8-trimethyl-2-[(8S)-4,8,12-trimethyltrideca-3,11-dienyl]-3,4-dihydrochromen-6-ol
CID 123377482

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [(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) is [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)C)O2.
What is the InChIKey of [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is CBQKSRUOKOCESL-NBBVVGMNSA-N. The full InChI is InChI=1S/C29H42O4/c1-20(2)13-14-27(31)22(4)12-8-10-21(3)11-9-16-29(7)17-15-25-19-26(32-24(6)30)18-23(5)28(25)33-29/h11,13-14,18-20,22H,8-10,12,15-17H2,1-7H3/b14-13+,21-11+/t22-,29+/m0/s1.
What are the key properties of [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate?
[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 454.65 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 24795935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).