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

C18H26O2 — CID 11380320

IUPAC(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C[C@@]2(C)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C18H26O2/c1-11(2)20-14-10-17(5)13-9-16(3,4)7-12(13)8-18(17,6)15(14)19/h9-12H,7-8H2,1-6H3/t12-,17+,18+/m1/s1
InChIKeyMYLOSXDGFSJWHZ-UUWFMWQGSA-N
MW274.40 g/mol
LogP4.27
Rot. Bonds2

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

(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one (PubChem CID 11380320) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-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-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
PubChem CID11380320
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C[C@@]2(C)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C18H26O2/c1-11(2)20-14-10-17(5)13-9-16(3,4)7-12(13)8-18(17,6)15(14)19/h9-12H,7-8H2,1-6H3/t12-,17+,18+/m1/s1
InChIKeyMYLOSXDGFSJWHZ-UUWFMWQGSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 13284025
(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,6S,6aR)-6a-hydroxy-3a,6-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
CID 10609190
(1R,6aR)-1-methoxy-4,6a-dimethyl-3-propan-2-yloxy-1,4,5,6-tetrahydropentalen-2-one
CID 10609986
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-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-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one (CID 11380320) is (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-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-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-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one is CC(C)OC1=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-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
The InChIKey is MYLOSXDGFSJWHZ-UUWFMWQGSA-N. The full InChI is InChI=1S/C18H26O2/c1-11(2)20-14-10-17(5)13-9-16(3,4)7-12(13)8-18(17,6)15(14)19/h9-12H,7-8H2,1-6H3/t12-,17+,18+/m1/s1.
What are the key properties of (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one is sourced from PubChem (CID 11380320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).