(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one

C20H30O4 — CID 101130134

IUPAC(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
SMILESCC(C)C1=C[C@@]2(O)CC[C@H]3C(C)(C)CCC[C@@]3(O)[C@H](O)C2=CC1=O
InChIInChI=1S/C20H30O4/c1-12(2)13-11-19(23)9-6-16-18(3,4)7-5-8-20(16,24)17(22)14(19)10-15(13)21/h10-12,16-17,22-24H,5-9H2,1-4H3/t16-,17+,19-,20-/m0/s1
InChIKeyYBAJPKZQERPGQH-HNJRGHQBSA-N
MW334.46 g/mol
LogP2.52
Rot. Bonds1

About (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one

(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one (PubChem CID 101130134) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one.

Molecular Properties

Compound Name(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
PubChem CID101130134
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
SMILESCC(C)C1=C[C@@]2(O)CC[C@H]3C(C)(C)CCC[C@@]3(O)[C@H](O)C2=CC1=O
InChIInChI=1S/C20H30O4/c1-12(2)13-11-19(23)9-6-16-18(3,4)7-5-8-20(16,24)17(22)14(19)10-15(13)21/h10-12,16-17,22-24H,5-9H2,1-4H3/t16-,17+,19-,20-/m0/s1
InChIKeyYBAJPKZQERPGQH-HNJRGHQBSA-N
XLogP2.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one with MolForge

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Related Compounds

(1R,2S,8R,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130133
1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 85350149
10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
CID 162964661
6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one
CID 75576629
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
CID 50908727
(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 102251005
4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 85040206
(4aS,5S,8R)-8-hydroxy-3-[(1R)-1-hydroxyethyl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163018464
(1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one
CID 162416973
(4aS,5S,8R)-8-hydroxy-3-(1-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 102479523

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one?
The IUPAC name of (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one (CID 101130134) is (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one.
What is the SMILES notation for (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one?
The canonical SMILES for (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one is CC(C)C1=C[C@@]2(O)CC[C@H]3C(C)(C)CCC[C@@]3(O)[C@H](O)C2=CC1=O.
What is the InChIKey of (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one?
The InChIKey is YBAJPKZQERPGQH-HNJRGHQBSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)13-11-19(23)9-6-16-18(3,4)7-5-8-20(16,24)17(22)14(19)10-15(13)21/h10-12,16-17,22-24H,5-9H2,1-4H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one?
(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one has a molecular weight of 334.46 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one is sourced from PubChem (CID 101130134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).