(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one

C14H22O3 — CID 10609986

IUPAC(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one
SMILESCO[C@H]1C(=O)C(OC(C)C)=C2C(C)CC[C@]21C
InChIInChI=1S/C14H22O3/c1-8(2)17-12-10-9(3)6-7-14(10,4)13(16-5)11(12)15/h8-9,13H,6-7H2,1-5H3/t9?,13-,14+/m0/s1
InChIKeyLIQZZUXJZHIKLH-VOPCEASESA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds3

About (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one

(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one (PubChem CID 10609986) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one
PubChem CID10609986
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one
SMILESCO[C@H]1C(=O)C(OC(C)C)=C2C(C)CC[C@]21C
InChIInChI=1S/C14H22O3/c1-8(2)17-12-10-9(3)6-7-14(10,4)13(16-5)11(12)15/h8-9,13H,6-7H2,1-5H3/t9?,13-,14+/m0/s1
InChIKeyLIQZZUXJZHIKLH-VOPCEASESA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one with MolForge

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Related Compounds

(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 101274660
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211
(3aS,6S,6aR)-6a-hydroxy-3a,6-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
CID 10609190
(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one
CID 10822815
2,5,5-Trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one
CID 11332832
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11380320
4,4,5-Trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one
CID 11458035
5-Tert-butyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
CID 12933201

Frequently Asked Questions

What is the IUPAC name of (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one?
The IUPAC name of (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one (CID 10609986) is (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one.
What is the SMILES notation for (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one?
The canonical SMILES for (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one is CO[C@H]1C(=O)C(OC(C)C)=C2C(C)CC[C@]21C.
What is the InChIKey of (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one?
The InChIKey is LIQZZUXJZHIKLH-VOPCEASESA-N. The full InChI is InChI=1S/C14H22O3/c1-8(2)17-12-10-9(3)6-7-14(10,4)13(16-5)11(12)15/h8-9,13H,6-7H2,1-5H3/t9?,13-,14+/m0/s1.
What are the key properties of (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one?
(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one is sourced from PubChem (CID 10609986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).