(3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

C15H24O4 — CID 11184737

IUPAC(3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCO[C@H]1OC[C@@H]2CCC(=O)[C@](C)(CCC(C)=O)[C@]21C
InChIInChI=1S/C15H24O4/c1-10(16)7-8-14(2)12(17)6-5-11-9-19-13(18-4)15(11,14)3/h11,13H,5-9H2,1-4H3/t11-,13-,14-,15+/m0/s1
InChIKeyHQNLYMYOWRRWQM-CYUUQNCZSA-N
MW268.35 g/mol
LogP2.35
Rot. Bonds4

About (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

(3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 11184737) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID11184737
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCO[C@H]1OC[C@@H]2CCC(=O)[C@](C)(CCC(C)=O)[C@]21C
InChIInChI=1S/C15H24O4/c1-10(16)7-8-14(2)12(17)6-5-11-9-19-13(18-4)15(11,14)3/h11,13H,5-9H2,1-4H3/t11-,13-,14-,15+/m0/s1
InChIKeyHQNLYMYOWRRWQM-CYUUQNCZSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (CID 11184737) is (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is CO[C@H]1OC[C@@H]2CCC(=O)[C@](C)(CCC(C)=O)[C@]21C.
What is the InChIKey of (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is HQNLYMYOWRRWQM-CYUUQNCZSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(16)7-8-14(2)12(17)6-5-11-9-19-13(18-4)15(11,14)3/h11,13H,5-9H2,1-4H3/t11-,13-,14-,15+/m0/s1.
What are the key properties of (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
(3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 268.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,7aR)-3-methoxy-3a,4-dimethyl-4-(3-oxobutyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 11184737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).