(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one

C14H22O2 — CID 101067426

IUPAC(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)CC2C[C@@H]3CC(=O)C[C@]3(C)C2C1O
InChIInChI=1S/C14H22O2/c1-13(2)6-8-4-9-5-10(15)7-14(9,3)11(8)12(13)16/h8-9,11-12,16H,4-7H2,1-3H3/t8?,9-,11?,12?,14+/m1/s1
InChIKeyYSOYAXDCBJGQRS-XQVDXYAHSA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds

About (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one

(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one (PubChem CID 101067426) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
PubChem CID101067426
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
SMILESCC1(C)CC2C[C@@H]3CC(=O)C[C@]3(C)C2C1O
InChIInChI=1S/C14H22O2/c1-13(2)6-8-4-9-5-10(15)7-14(9,3)11(8)12(13)16/h8-9,11-12,16H,4-7H2,1-3H3/t8?,9-,11?,12?,14+/m1/s1
InChIKeyYSOYAXDCBJGQRS-XQVDXYAHSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

methane;1-methylbicyclo[3.1.0]hexan-3-one
CID 161056002
(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
CID 102204168
(1R,2R,4S)-5,5-dimethylbicyclo[2.2.1]heptan-2-ol
CID 7164520
(1S,2S,4S)-5,5-dimethylbicyclo[2.2.1]heptan-2-ol
CID 11887485
(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one
CID 15226618
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
7-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 78173699
3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-ol
CID 15025025
(5S,8R,9R,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125028185
(5S,8S,9S,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574175
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
CID 59968754
(1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one
CID 155808320

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one (CID 101067426) is (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one is CC1(C)CC2C[C@@H]3CC(=O)C[C@]3(C)C2C1O.
What is the InChIKey of (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
The InChIKey is YSOYAXDCBJGQRS-XQVDXYAHSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2)6-8-4-9-5-10(15)7-14(9,3)11(8)12(13)16/h8-9,11-12,16H,4-7H2,1-3H3/t8?,9-,11?,12?,14+/m1/s1.
What are the key properties of (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 101067426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).