(1R,11R,15S)-15-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 24798883

IUPAC(1R,11R,15S)-15-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]1[C@@H](C2)[C@@H](O)CCC1(C)C
InChIInChI=1S/C23H34O5/c1-12(2)18-21(27-6)19-14(20(26-5)22(18)28-7)10-13-15(11-17(19)25)23(3,4)9-8-16(13)24/h12-13,15-16,24H,8-11H2,1-7H3/t13-,15-,16+/m1/s1
InChIKeyOFUQTMNIZMBYSP-BMFZPTHFSA-N
MW390.52 g/mol
LogP4.38
Rot. Bonds4

About (1R,11R,15S)-15-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

(1R,11R,15S)-15-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 24798883) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (1R,11R,15S)-15-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(1R,11R,15S)-15-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 CID24798883
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(1R,11R,15S)-15-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]1[C@@H](C2)[C@@H](O)CCC1(C)C
InChIInChI=1S/C23H34O5/c1-12(2)18-21(27-6)19-14(20(26-5)22(18)28-7)10-13-15(11-17(19)25)23(3,4)9-8-16(13)24/h12-13,15-16,24H,8-11H2,1-7H3/t13-,15-,16+/m1/s1
InChIKeyOFUQTMNIZMBYSP-BMFZPTHFSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,11R,15S)-15-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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Related Compounds

(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
(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
CID 11581288
5,5-dimethylbicyclo[4.1.0]heptan-2-ol
CID 11116155
(4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate
CID 24798902
12,14,15-trimethoxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),9,12,14-pentaen-4-one
CID 24798900
(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 10804337
5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
CID 14313618
3,3-dimethylcyclopentane-1,2-diol
CID 22245615
(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 91138576
4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163047415
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
CID 11088021

Frequently Asked Questions

What is the IUPAC name of (1R,11R,15S)-15-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 (1R,11R,15S)-15-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 24798883) is (1R,11R,15S)-15-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 (1R,11R,15S)-15-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 (1R,11R,15S)-15-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]1[C@@H](C2)[C@@H](O)CCC1(C)C.
What is the InChIKey of (1R,11R,15S)-15-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 OFUQTMNIZMBYSP-BMFZPTHFSA-N. The full InChI is InChI=1S/C23H34O5/c1-12(2)18-21(27-6)19-14(20(26-5)22(18)28-7)10-13-15(11-17(19)25)23(3,4)9-8-16(13)24/h12-13,15-16,24H,8-11H2,1-7H3/t13-,15-,16+/m1/s1.
What are the key properties of (1R,11R,15S)-15-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?
(1R,11R,15S)-15-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 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,15S)-15-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 24798883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).