(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

C25H29ClO2 — CID 129011514

IUPAC(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
SMILESCC(C)=CCC[C@@]1(C)[C@@H]2CC(=C(C)C)C[C@]23C(=O)[C@@]1(Cl)C(=O)c1ccccc13
InChIInChI=1S/C25H29ClO2/c1-15(2)9-8-12-23(5)20-13-17(16(3)4)14-24(20)19-11-7-6-10-18(19)21(27)25(23,26)22(24)28/h6-7,9-11,20H,8,12-14H2,1-5H3/t20-,23-,24+,25-/m0/s1
InChIKeyYEGYCDJOTZCDQM-OXCBMLQPSA-N
MW396.96 g/mol
LogP6.18
Rot. Bonds3

About (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

(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 (PubChem CID 129011514) has the molecular formula C25H29ClO2 and a molecular weight of 396.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129011514
Molecular FormulaC25H29ClO2
Molecular Weight396.96 g/mol
Exact Mass396.19
IUPAC Name(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
SMILESCC(C)=CCC[C@@]1(C)[C@@H]2CC(=C(C)C)C[C@]23C(=O)[C@@]1(Cl)C(=O)c1ccccc13
InChIInChI=1S/C25H29ClO2/c1-15(2)9-8-12-23(5)20-13-17(16(3)4)14-24(20)19-11-7-6-10-18(19)21(27)25(23,26)22(24)28/h6-7,9-11,20H,8,12-14H2,1-5H3/t20-,23-,24+,25-/m0/s1
InChIKeyYEGYCDJOTZCDQM-OXCBMLQPSA-N
XLogP6.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@@]1(C)[C@@H]2CC(=C(C)C)C[C@]23C(=O)[C@@]1(Cl)C(=O)c1ccccc13.
What is the InChIKey of (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?
The InChIKey is YEGYCDJOTZCDQM-OXCBMLQPSA-N. The full InChI is InChI=1S/C25H29ClO2/c1-15(2)9-8-12-23(5)20-13-17(16(3)4)14-24(20)19-11-7-6-10-18(19)21(27)25(23,26)22(24)28/h6-7,9-11,20H,8,12-14H2,1-5H3/t20-,23-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.96 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129011514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).