(1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one

C21H32O3 — CID 10520592

IUPAC(1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one
SMILESC=C1C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2[C@]2(O)[C@@H]1C[C@H]1C(C)(C)CC(=O)[C@]12C
InChIInChI=1S/C21H32O3/c1-11-7-13-15(8-12(2)18(13)24-6)21(23)14(11)9-16-19(3,4)10-17(22)20(16,21)5/h12-16,18,23H,1,7-10H2,2-6H3/t12-,13+,14-,15+,16+,18+,20+,21-/m1/s1
InChIKeyDPXVZQXTKRXYKT-MTMCZFCVSA-N
MW332.48 g/mol
LogP3.61
Rot. Bonds1

About (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one

(1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one (PubChem CID 10520592) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one.

Molecular Properties

Compound Name(1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one
PubChem CID10520592
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one
SMILESC=C1C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2[C@]2(O)[C@@H]1C[C@H]1C(C)(C)CC(=O)[C@]12C
InChIInChI=1S/C21H32O3/c1-11-7-13-15(8-12(2)18(13)24-6)21(23)14(11)9-16-19(3,4)10-17(22)20(16,21)5/h12-16,18,23H,1,7-10H2,2-6H3/t12-,13+,14-,15+,16+,18+,20+,21-/m1/s1
InChIKeyDPXVZQXTKRXYKT-MTMCZFCVSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one?
The IUPAC name of (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one (CID 10520592) is (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one.
What is the SMILES notation for (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one?
The canonical SMILES for (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one is C=C1C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2[C@]2(O)[C@@H]1C[C@H]1C(C)(C)CC(=O)[C@]12C.
What is the InChIKey of (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one?
The InChIKey is DPXVZQXTKRXYKT-MTMCZFCVSA-N. The full InChI is InChI=1S/C21H32O3/c1-11-7-13-15(8-12(2)18(13)24-6)21(23)14(11)9-16-19(3,4)10-17(22)20(16,21)5/h12-16,18,23H,1,7-10H2,2-6H3/t12-,13+,14-,15+,16+,18+,20+,21-/m1/s1.
What are the key properties of (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one?
(1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one has a molecular weight of 332.48 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 (1S,2S,4R,5S,6S,9R,11S,15R)-1-hydroxy-5-methoxy-4,12,12,15-tetramethyl-8-methylidenetetracyclo[7.6.0.02,6.011,15]pentadecan-14-one is sourced from PubChem (CID 10520592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).