(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one

C23H34O5 — CID 11589209

IUPAC(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
SMILESCOc1c2c(c(OC)c(C(C)C)c1OC)C(=O)C[C@H]1C(C)(C)CCC[C@]1(O)C2
InChIInChI=1S/C23H34O5/c1-13(2)17-20(27-6)18-14(19(26-5)21(17)28-7)12-23(25)10-8-9-22(3,4)16(23)11-15(18)24/h13,16,25H,8-12H2,1-7H3/t16-,23-/m0/s1
InChIKeyWAOGUCABBIJGPT-HJPURHCSSA-N
MW390.52 g/mol
LogP4.52
Rot. Bonds4

About (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one

(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one (PubChem CID 11589209) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one.

Molecular Properties

Compound Name(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
PubChem CID11589209
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
SMILESCOc1c2c(c(OC)c(C(C)C)c1OC)C(=O)C[C@H]1C(C)(C)CCC[C@]1(O)C2
InChIInChI=1S/C23H34O5/c1-13(2)17-20(27-6)18-14(19(26-5)21(17)28-7)12-23(25)10-8-9-22(3,4)16(23)11-15(18)24/h13,16,25H,8-12H2,1-7H3/t16-,23-/m0/s1
InChIKeyWAOGUCABBIJGPT-HJPURHCSSA-N
XLogP4.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
The IUPAC name of (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one (CID 11589209) is (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one.
What is the SMILES notation for (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
The canonical SMILES for (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one is COc1c2c(c(OC)c(C(C)C)c1OC)C(=O)C[C@H]1C(C)(C)CCC[C@]1(O)C2.
What is the InChIKey of (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
The InChIKey is WAOGUCABBIJGPT-HJPURHCSSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(2)17-20(27-6)18-14(19(26-5)21(17)28-7)12-23(25)10-8-9-22(3,4)16(23)11-15(18)24/h13,16,25H,8-12H2,1-7H3/t16-,23-/m0/s1.
What are the key properties of (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one has a molecular weight of 390.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one is sourced from PubChem (CID 11589209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).