(2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one

C13H20O3 — CID 10537125

IUPAC(2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESCO[C@@H]1[C@H]2C[C@](C)(C(C)=O)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C13H20O3/c1-7-5-9-10(11(7)16-4)6-13(3,8(2)14)12(9)15/h7,9-11H,5-6H2,1-4H3/t7-,9+,10+,11+,13-/m1/s1
InChIKeyRLTPADOFTNRTGM-JOROOKJOSA-N
MW224.30 g/mol
LogP1.84
Rot. Bonds2

About (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one

(2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 10537125) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID10537125
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESCO[C@@H]1[C@H]2C[C@](C)(C(C)=O)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C13H20O3/c1-7-5-9-10(11(7)16-4)6-13(3,8(2)14)12(9)15/h7,9-11H,5-6H2,1-4H3/t7-,9+,10+,11+,13-/m1/s1
InChIKeyRLTPADOFTNRTGM-JOROOKJOSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

rac-(3aR,5R,6aS)-5-methoxy-octahydropentalen-2-one
CID 10997248
(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134856071
(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one
CID 135066681
(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one
CID 135075573
1-[(1R,3aS,5S,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one
CID 643235
(3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
CID 10353518
1-(5-Hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,2-dimethylpropan-1-one
CID 22298468
9-Methoxy-6,6,9-trimethyl-5alpha,8beta-tricyclo(6.3.0.0(1,5))undecan-2-one
CID 134774752
7-Butyl-5-methoxybicyclo[2.2.1]heptan-2-one
CID 12458710
(3aR,6aS)-5-hydroxy-4-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22828472
(3aS,6aR)-5-ethoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57775769
(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate
CID 67249633

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 10537125) is (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is CO[C@@H]1[C@H]2C[C@](C)(C(C)=O)C(=O)[C@H]2C[C@H]1C.
What is the InChIKey of (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is RLTPADOFTNRTGM-JOROOKJOSA-N. The full InChI is InChI=1S/C13H20O3/c1-7-5-9-10(11(7)16-4)6-13(3,8(2)14)12(9)15/h7,9-11H,5-6H2,1-4H3/t7-,9+,10+,11+,13-/m1/s1.
What are the key properties of (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 224.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 10537125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).