(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one

C13H20O2 — CID 14047122

IUPAC(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESC=CC[C@@]12CC(=O)C[C@@H]1[C@@H](O)C(C)(C)C2
InChIInChI=1S/C13H20O2/c1-4-5-13-7-9(14)6-10(13)11(15)12(2,3)8-13/h4,10-11,15H,1,5-8H2,2-3H3/t10-,11-,13+/m1/s1
InChIKeyXXTUSKFNZCWRFC-WZRBSPASSA-N
MW208.30 g/mol
LogP2.32
Rot. Bonds2

About (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one

(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one (PubChem CID 14047122) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
PubChem CID14047122
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESC=CC[C@@]12CC(=O)C[C@@H]1[C@@H](O)C(C)(C)C2
InChIInChI=1S/C13H20O2/c1-4-5-13-7-9(14)6-10(13)11(15)12(2,3)8-13/h4,10-11,15H,1,5-8H2,2-3H3/t10-,11-,13+/m1/s1
InChIKeyXXTUSKFNZCWRFC-WZRBSPASSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,4R,5R,6aS)-5-hydroxy-1,4-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682016
(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682017
Phomalairdenone A
CID 100996461
Phomalairdenone B
CID 139587889
(3aR,3bR,4R,6aS,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylidene-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-2-one
CID 12046169
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(1S,6S,8S,9R,10S,14R)-8-hydroxy-4-methyltetracyclo[7.6.0.01,6.010,14]pentadeca-3,12-dien-2-one
CID 101216581
1-[(1R,2R)-2-ethenyl-5-[(1R)-1-hydroxy-2-iodoethyl]-1-methylcyclopentyl]ethanone
CID 135036735
(3aS,4S,4aS,8bR)-4-hydroxy-2,2,4a-trimethyl-3,3a,4,5,6,8b-hexahydro-1H-cyclopenta[a]inden-7-one
CID 166445408
(1S,5S,6S,7S)-6-hydroxy-3,3,7-trimethyl-11-methylidenetricyclo[5.3.1.01,5]undecan-10-one
CID 166445610
(1R,3aS,5S,6aS)-5-hydroxy-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276484
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-9-hydroxynon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822059

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one (CID 14047122) is (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one is C=CC[C@@]12CC(=O)C[C@@H]1[C@@H](O)C(C)(C)C2.
What is the InChIKey of (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is XXTUSKFNZCWRFC-WZRBSPASSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-13-7-9(14)6-10(13)11(15)12(2,3)8-13/h4,10-11,15H,1,5-8H2,2-3H3/t10-,11-,13+/m1/s1.
What are the key properties of (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 14047122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).