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

C20H29ClO3 — CID 11198987

IUPAC(3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(Cl)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C20H29ClO3/c1-11(2)23-15-16(22)19(7)9-13-8-18(5,6)10-14(13)20(19,21)17(15)24-12(3)4/h10-13H,8-9H2,1-7H3/t13-,19+,20+/m1/s1
InChIKeyOEFGCQFORUFMLE-CWVNLOTRSA-N
MW352.90 g/mol
LogP4.99
Rot. Bonds4

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

(3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one (PubChem CID 11198987) has the molecular formula C20H29ClO3 and a molecular weight of 352.90 g/mol. Its IUPAC name is (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
PubChem CID11198987
Molecular FormulaC20H29ClO3
Molecular Weight352.90 g/mol
Exact Mass352.18
IUPAC Name(3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(Cl)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C20H29ClO3/c1-11(2)23-15-16(22)19(7)9-13-8-18(5,6)10-14(13)20(19,21)17(15)24-12(3)4/h10-13H,8-9H2,1-7H3/t13-,19+,20+/m1/s1
InChIKeyOEFGCQFORUFMLE-CWVNLOTRSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.90
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 10828115
(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
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11380320
(3aS,3bS,6aS,7aS)-3a-chloro-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydro-3bH-cyclopenta[a]pentalene-1,4-dione
CID 12046171

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
The IUPAC name of (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) is (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one.
What is the SMILES notation for (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
The canonical SMILES for (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-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(Cl)C3=CC(C)(C)C[C@@H]3C[C@@]2(C)C1=O.
What is the InChIKey of (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
The InChIKey is OEFGCQFORUFMLE-CWVNLOTRSA-N. The full InChI is InChI=1S/C20H29ClO3/c1-11(2)23-15-16(22)19(7)9-13-8-18(5,6)10-14(13)20(19,21)17(15)24-12(3)4/h10-13H,8-9H2,1-7H3/t13-,19+,20+/m1/s1.
What are the key properties of (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one?
(3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one has a molecular weight of 352.90 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR,7aS)-3a-chloro-5,5,7a-trimethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one is sourced from PubChem (CID 11198987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).