(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

C19H27ClO4 — CID 12046171

IUPAC(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
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(Cl)[C@@H]3C(=O)C(C)(C)C[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C19H27ClO4/c1-9(2)23-15-14(21)12-7-11-8-18(5,6)16(22)13(11)19(12,20)17(15)24-10(3)4/h9-13H,7-8H2,1-6H3/t11-,12-,13-,19-/m0/s1
InChIKeyKHXMFOIWBAAHGO-LRBFIZQNSA-N
MW354.87 g/mol
LogP3.86
Rot. Bonds4

About (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

(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 (PubChem CID 12046171) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12046171
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name(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
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(Cl)[C@@H]3C(=O)C(C)(C)C[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C19H27ClO4/c1-9(2)23-15-14(21)12-7-11-8-18(5,6)16(22)13(11)19(12,20)17(15)24-10(3)4/h9-13H,7-8H2,1-6H3/t11-,12-,13-,19-/m0/s1
InChIKeyKHXMFOIWBAAHGO-LRBFIZQNSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 10828115
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)OC1=C(OC(C)C)[C@@]2(Cl)[C@@H]3C(=O)C(C)(C)C[C@@H]3C[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is KHXMFOIWBAAHGO-LRBFIZQNSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-9(2)23-15-14(21)12-7-11-8-18(5,6)16(22)13(11)19(12,20)17(15)24-10(3)4/h9-13H,7-8H2,1-6H3/t11-,12-,13-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.87 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12046171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).