(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one

C16H25ClO3 — CID 10828115

IUPAC(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(Cl)[C@@H](C)CC[C@@]2(C)C1=O
InChIInChI=1S/C16H25ClO3/c1-9(2)19-12-13(18)15(6)8-7-11(5)16(15,17)14(12)20-10(3)4/h9-11H,7-8H2,1-6H3/t11-,15-,16-/m0/s1
InChIKeyJGYCBKZPQHYDOP-UVBJJODRSA-N
MW300.83 g/mol
LogP4.04
Rot. Bonds4

About (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one

(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (PubChem CID 10828115) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
PubChem CID10828115
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(Cl)[C@@H](C)CC[C@@]2(C)C1=O
InChIInChI=1S/C16H25ClO3/c1-9(2)19-12-13(18)15(6)8-7-11(5)16(15,17)14(12)20-10(3)4/h9-11H,7-8H2,1-6H3/t11-,15-,16-/m0/s1
InChIKeyJGYCBKZPQHYDOP-UVBJJODRSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
(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,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
(3aR,6aS)-2,3-diisopropoxy-3a-methyl-6-methylene-4,5,6,6a-tetrahydro-1(3aH)-pentalenone
CID 95565599

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (CID 10828115) is (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is CC(C)OC1=C(OC(C)C)[C@@]2(Cl)[C@@H](C)CC[C@@]2(C)C1=O.
What is the InChIKey of (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The InChIKey is JGYCBKZPQHYDOP-UVBJJODRSA-N. The full InChI is InChI=1S/C16H25ClO3/c1-9(2)19-12-13(18)15(6)8-7-11(5)16(15,17)14(12)20-10(3)4/h9-11H,7-8H2,1-6H3/t11-,15-,16-/m0/s1.
What are the key properties of (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one has a molecular weight of 300.83 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 10828115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).