(5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

C24H31ClO4 — CID 51360094

IUPAC(5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)=CCC[C@H](C)C[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C24H31ClO4/c1-15(2)7-6-8-16(3)13-19-14-20-21(23(26)29-24(4,5)28-20)22(27-19)17-9-11-18(25)12-10-17/h7,9-12,16,19,22H,6,8,13-14H2,1-5H3/t16-,19+,22-/m0/s1
InChIKeyBVMQMOAFGZVHJN-NBCNXNJRSA-N
MW418.96 g/mol
LogP6.51
Rot. Bonds6

About (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

(5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360094) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360094
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name(5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)=CCC[C@H](C)C[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C24H31ClO4/c1-15(2)7-6-8-16(3)13-19-14-20-21(23(26)29-24(4,5)28-20)22(27-19)17-9-11-18(25)12-10-17/h7,9-12,16,19,22H,6,8,13-14H2,1-5H3/t16-,19+,22-/m0/s1
InChIKeyBVMQMOAFGZVHJN-NBCNXNJRSA-N
XLogP6.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360094) is (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC(C)=CCC[C@H](C)C[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is BVMQMOAFGZVHJN-NBCNXNJRSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-15(2)7-6-8-16(3)13-19-14-20-21(23(26)29-24(4,5)28-20)22(27-19)17-9-11-18(25)12-10-17/h7,9-12,16,19,22H,6,8,13-14H2,1-5H3/t16-,19+,22-/m0/s1.
What are the key properties of (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 418.96 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-chlorophenyl)-7-[(2S)-2,6-dimethylhept-5-enyl]-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).