(4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one

C13H18O2 — CID 95565178

IUPAC(4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one
SMILESC=C[C@]12CCCC[C@@]1(C)C=C(C)C(=O)O2
InChIInChI=1S/C13H18O2/c1-4-13-8-6-5-7-12(13,3)9-10(2)11(14)15-13/h4,9H,1,5-8H2,2-3H3/t12-,13-/m0/s1
InChIKeyWJNKCBPRBGPVFI-STQMWFEESA-N
MW206.28 g/mol
LogP2.99
Rot. Bonds1

About (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one

(4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 95565178) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name(4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one
PubChem CID95565178
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one
SMILESC=C[C@]12CCCC[C@@]1(C)C=C(C)C(=O)O2
InChIInChI=1S/C13H18O2/c1-4-13-8-6-5-7-12(13,3)9-10(2)11(14)15-13/h4,9H,1,5-8H2,2-3H3/t12-,13-/m0/s1
InChIKeyWJNKCBPRBGPVFI-STQMWFEESA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one (CID 95565178) is (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one is C=C[C@]12CCCC[C@@]1(C)C=C(C)C(=O)O2.
What is the InChIKey of (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is WJNKCBPRBGPVFI-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O2/c1-4-13-8-6-5-7-12(13,3)9-10(2)11(14)15-13/h4,9H,1,5-8H2,2-3H3/t12-,13-/m0/s1.
What are the key properties of (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one?
(4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-8a-ethenyl-3,4a-dimethyl-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 95565178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).