(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

C10H14O2 — CID 101073822

IUPAC(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2=CC(=O)C[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O2/c1-10(2)5-6-3-7(11)4-8(6)9(10)12/h3,8-9,12H,4-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyPODNIVGANRRXQN-BDAKNGLRSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds

About (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 101073822) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID101073822
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC1(C)CC2=CC(=O)C[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O2/c1-10(2)5-6-3-7(11)4-8(6)9(10)12/h3,8-9,12H,4-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyPODNIVGANRRXQN-BDAKNGLRSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 566734
(3S,3aS)-3-methyl-1,3,3a,4-tetrahydrocyclopenta[c]furan-5-one
CID 101079048
3-cyclohexyl-5,5-dimethylcyclohex-2-en-1-one
CID 14911322
(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
CID 130297517
(7R,7aS)-7-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 124661281
(1S,8R,9S,10R,13S,14S)-1-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70271285
(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10607509
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
(8S,8aR)-8-ethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 100957266
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
CID 11401100

Frequently Asked Questions

What is the IUPAC name of (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 101073822) is (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is CC1(C)CC2=CC(=O)C[C@H]2[C@@H]1O.
What is the InChIKey of (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is PODNIVGANRRXQN-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)5-6-3-7(11)4-8(6)9(10)12/h3,8-9,12H,4-5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 101073822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).