(3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one

C15H21ClO3 — CID 135014258

IUPAC(3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one
SMILESCC1(C)COC(=C2C[C@@H]3CCCC(=O)[C@]3(Cl)C2)OC1
InChIInChI=1S/C15H21ClO3/c1-14(2)8-18-13(19-9-14)10-6-11-4-3-5-12(17)15(11,16)7-10/h11H,3-9H2,1-2H3/t11-,15-/m0/s1
InChIKeyZPWWMEAASRPPBM-NHYWBVRUSA-N
MW284.78 g/mol
LogP3.41
Rot. Bonds

About (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one

(3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one (PubChem CID 135014258) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one
PubChem CID135014258
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name(3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one
SMILESCC1(C)COC(=C2C[C@@H]3CCCC(=O)[C@]3(Cl)C2)OC1
InChIInChI=1S/C15H21ClO3/c1-14(2)8-18-13(19-9-14)10-6-11-4-3-5-12(17)15(11,16)7-10/h11H,3-9H2,1-2H3/t11-,15-/m0/s1
InChIKeyZPWWMEAASRPPBM-NHYWBVRUSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one?
The IUPAC name of (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one (CID 135014258) is (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one?
The canonical SMILES for (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one is CC1(C)COC(=C2C[C@@H]3CCCC(=O)[C@]3(Cl)C2)OC1.
What is the InChIKey of (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one?
The InChIKey is ZPWWMEAASRPPBM-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-14(2)8-18-13(19-9-14)10-6-11-4-3-5-12(17)15(11,16)7-10/h11H,3-9H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one?
(3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one has a molecular weight of 284.78 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-chloro-2-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1,3,5,6,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 135014258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).