(3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one

C18H24O3 — CID 14020749

IUPAC(3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one
SMILESC=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CCC3=O)CC[C@H]2C)OC1=O
InChIInChI=1S/C18H24O3/c1-5-17(3)10-14(21-16(17)20)18(4)11(2)6-7-12-8-9-13(19)15(12)18/h5,11,14H,1,6-10H2,2-4H3/t11-,14-,17-,18+/m1/s1
InChIKeyQOFFHGNEJBQKRF-DGWLBADLSA-N
MW288.39 g/mol
LogP3.59
Rot. Bonds2

About (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one

(3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one (PubChem CID 14020749) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one
PubChem CID14020749
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one
SMILESC=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CCC3=O)CC[C@H]2C)OC1=O
InChIInChI=1S/C18H24O3/c1-5-17(3)10-14(21-16(17)20)18(4)11(2)6-7-12-8-9-13(19)15(12)18/h5,11,14H,1,6-10H2,2-4H3/t11-,14-,17-,18+/m1/s1
InChIKeyQOFFHGNEJBQKRF-DGWLBADLSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one?
The IUPAC name of (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one (CID 14020749) is (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one is C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CCC3=O)CC[C@H]2C)OC1=O.
What is the InChIKey of (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one?
The InChIKey is QOFFHGNEJBQKRF-DGWLBADLSA-N. The full InChI is InChI=1S/C18H24O3/c1-5-17(3)10-14(21-16(17)20)18(4)11(2)6-7-12-8-9-13(19)15(12)18/h5,11,14H,1,6-10H2,2-4H3/t11-,14-,17-,18+/m1/s1.
What are the key properties of (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one?
(3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]-3-ethenyl-3-methyloxolan-2-one is sourced from PubChem (CID 14020749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).