(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one

C21H32O3 — CID 11290513

IUPAC(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(C)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C21H32O3/c1-12(2)23-16-17(22)20(7)10-14-9-19(5,6)11-15(14)21(20,8)18(16)24-13(3)4/h11-14H,9-10H2,1-8H3/t14-,20+,21-/m1/s1
InChIKeyAGEZDHIPOYYCQX-PUCZYUMASA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds4

About (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one

(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one (PubChem CID 11290513) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
PubChem CID11290513
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(C)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C21H32O3/c1-12(2)23-16-17(22)20(7)10-14-9-19(5,6)11-15(14)21(20,8)18(16)24-13(3)4/h11-14H,9-10H2,1-8H3/t14-,20+,21-/m1/s1
InChIKeyAGEZDHIPOYYCQX-PUCZYUMASA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one with MolForge

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Related Compounds

(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
(1R,3R,8R,11S,12R)-9-methoxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradeca-6,9-dien-5-one
CID 138980040
(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
CID 10540581
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211
(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
(3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11198987
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11380320
(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one
CID 11736777
(3aR,6aS)-2,3-diisopropoxy-3a-methyl-6-methylene-4,5,6,6a-tetrahydro-1(3aH)-pentalenone
CID 95565599
(3aR,6aR)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 101688768

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
The IUPAC name of (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one (CID 11290513) is (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one.
What is the SMILES notation for (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
The canonical SMILES for (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one is CC(C)OC1=C(OC(C)C)[C@@]2(C)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O.
What is the InChIKey of (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
The InChIKey is AGEZDHIPOYYCQX-PUCZYUMASA-N. The full InChI is InChI=1S/C21H32O3/c1-12(2)23-16-17(22)20(7)10-14-9-19(5,6)11-15(14)21(20,8)18(16)24-13(3)4/h11-14H,9-10H2,1-8H3/t14-,20+,21-/m1/s1.
What are the key properties of (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one has a molecular weight of 332.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one is sourced from PubChem (CID 11290513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).