(3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one

C14H20O2 — CID 162786802

IUPAC(3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one
SMILESCC1(C)C(O)C[C@]23CCCC2=CC(=O)C[C@H]13
InChIInChI=1S/C14H20O2/c1-13(2)11-7-10(15)6-9-4-3-5-14(9,11)8-12(13)16/h6,11-12,16H,3-5,7-8H2,1-2H3/t11-,12?,14-/m1/s1
InChIKeyMWAKKZJESFTYCV-YXHCSQSYSA-N
MW220.31 g/mol
LogP2.46
Rot. Bonds

About (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one

(3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one (PubChem CID 162786802) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one.

Molecular Properties

Compound Name(3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one
PubChem CID162786802
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one
SMILESCC1(C)C(O)C[C@]23CCCC2=CC(=O)C[C@H]13
InChIInChI=1S/C14H20O2/c1-13(2)11-7-10(15)6-9-4-3-5-14(9,11)8-12(13)16/h6,11-12,16H,3-5,7-8H2,1-2H3/t11-,12?,14-/m1/s1
InChIKeyMWAKKZJESFTYCV-YXHCSQSYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one with MolForge

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Related Compounds

4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
Rhodocorane K
CID 156017766
Periconicin A
CID 10471036
Bldkdcbsdhbtfv-bbizwxpbsa-
CID 10610694
(1S,2S,3aS,9E,12Z)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
CID 16091540
(3aR,5S,9E,12aS)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-one
CID 46833126
7-Hydroxy-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 15601421
3-Hydroxysolavetivone
CID 15601422
(1S,2R,4S,5S)-2-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-en-7-one
CID 10633587
15alpha-Hydroxy-14-aldehyde probotryan-4
CID 21778025
Aphanamol Ii
CID 44566761
10Beta-Hydroxyisodauc-6-En-14-Al
CID 46849806

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one?
The IUPAC name of (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one (CID 162786802) is (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one.
What is the SMILES notation for (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one?
The canonical SMILES for (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one is CC1(C)C(O)C[C@]23CCCC2=CC(=O)C[C@H]13.
What is the InChIKey of (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one?
The InChIKey is MWAKKZJESFTYCV-YXHCSQSYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2)11-7-10(15)6-9-4-3-5-14(9,11)8-12(13)16/h6,11-12,16H,3-5,7-8H2,1-2H3/t11-,12?,14-/m1/s1.
What are the key properties of (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one?
(3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one has a molecular weight of 220.31 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-hydroxy-3,3-dimethyl-2,3a,4,7,8,9-hexahydro-1H-cyclopenta[d]inden-5-one is sourced from PubChem (CID 162786802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).