(1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione

C21H28O3 — CID 164623042

IUPAC(1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione
SMILESCC(C)C1=C[C@]23CC[C@@H]4C(=CCCC4(C)C)[C@H]2CC(=O)[C@]3(O)C1=O
InChIInChI=1S/C21H28O3/c1-12(2)14-11-20-9-7-15-13(6-5-8-19(15,3)4)16(20)10-17(22)21(20,24)18(14)23/h6,11-12,15-16,24H,5,7-10H2,1-4H3/t15-,16-,20-,21+/m1/s1
InChIKeyQNMSALLREMPVDL-NBJYBMASSA-N
MW328.45 g/mol
LogP3.61
Rot. Bonds1

About (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione

(1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione (PubChem CID 164623042) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione.

Molecular Properties

Compound Name(1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione
PubChem CID164623042
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione
SMILESCC(C)C1=C[C@]23CC[C@@H]4C(=CCCC4(C)C)[C@H]2CC(=O)[C@]3(O)C1=O
InChIInChI=1S/C21H28O3/c1-12(2)14-11-20-9-7-15-13(6-5-8-19(15,3)4)16(20)10-17(22)21(20,24)18(14)23/h6,11-12,15-16,24H,5,7-10H2,1-4H3/t15-,16-,20-,21+/m1/s1
InChIKeyQNMSALLREMPVDL-NBJYBMASSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione?
The IUPAC name of (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione (CID 164623042) is (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione.
What is the SMILES notation for (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione?
The canonical SMILES for (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione is CC(C)C1=C[C@]23CC[C@@H]4C(=CCCC4(C)C)[C@H]2CC(=O)[C@]3(O)C1=O.
What is the InChIKey of (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione?
The InChIKey is QNMSALLREMPVDL-NBJYBMASSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)14-11-20-9-7-15-13(6-5-8-19(15,3)4)16(20)10-17(22)21(20,24)18(14)23/h6,11-12,15-16,24H,5,7-10H2,1-4H3/t15-,16-,20-,21+/m1/s1.
What are the key properties of (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione?
(1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione has a molecular weight of 328.45 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione is sourced from PubChem (CID 164623042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).