(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione

C25H29ClO4 — CID 76853551

IUPAC(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
SMILESCC(C)=CCCC1(C)C2CC(=C(C)C)CC23C(=O)[C@@]1(Cl)C(=O)c1c(O)cc(O)cc13
InChIInChI=1S/C25H29ClO4/c1-13(2)7-6-8-23(5)19-9-15(14(3)4)12-24(19)17-10-16(27)11-18(28)20(17)21(29)25(23,26)22(24)30/h7,10-11,19,27-28H,6,8-9,12H2,1-5H3/t19?,23?,24?,25-/m0/s1
InChIKeyHZPYWBLIVTTWQN-TUCXWACFSA-N
MW428.96 g/mol
LogP5.59
Rot. Bonds3

About (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione

(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione (PubChem CID 76853551) has the molecular formula C25H29ClO4 and a molecular weight of 428.96 g/mol. Its IUPAC name is (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione.

Molecular Properties

Compound Name(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
PubChem CID76853551
Molecular FormulaC25H29ClO4
Molecular Weight428.96 g/mol
Exact Mass428.18
IUPAC Name(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
SMILESCC(C)=CCCC1(C)C2CC(=C(C)C)CC23C(=O)[C@@]1(Cl)C(=O)c1c(O)cc(O)cc13
InChIInChI=1S/C25H29ClO4/c1-13(2)7-6-8-23(5)19-9-15(14(3)4)12-24(19)17-10-16(27)11-18(28)20(17)21(29)25(23,26)22(24)30/h7,10-11,19,27-28H,6,8-9,12H2,1-5H3/t19?,23?,24?,25-/m0/s1
InChIKeyHZPYWBLIVTTWQN-TUCXWACFSA-N
XLogP5.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,9S,10S,11R)-9-chloro-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2,4,6-triene-8,15-dione
CID 129011514
(1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
CID 129011511
(2S,4S)-2-chloro-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6,8-trihydroxy-2-(3-methylbut-2-enyl)naphthalene-1,3-dione
CID 129011513
(4aR)-3,4a-dichloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
CID 10254606
(3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
CID 73335000
(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid
CID 15409095
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 6440408
8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal
CID 139586143
(6R,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)tricyclo[2.2.1.02,6]heptane
CID 56928116
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 15233693

Frequently Asked Questions

What is the IUPAC name of (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
The IUPAC name of (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione (CID 76853551) is (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione.
What is the SMILES notation for (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
The canonical SMILES for (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione is CC(C)=CCCC1(C)C2CC(=C(C)C)CC23C(=O)[C@@]1(Cl)C(=O)c1c(O)cc(O)cc13.
What is the InChIKey of (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
The InChIKey is HZPYWBLIVTTWQN-TUCXWACFSA-N. The full InChI is InChI=1S/C25H29ClO4/c1-13(2)7-6-8-23(5)19-9-15(14(3)4)12-24(19)17-10-16(27)11-18(28)20(17)21(29)25(23,26)22(24)30/h7,10-11,19,27-28H,6,8-9,12H2,1-5H3/t19?,23?,24?,25-/m0/s1.
What are the key properties of (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione has a molecular weight of 428.96 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione is sourced from PubChem (CID 76853551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).