(1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one

C18H24O3 — CID 16753545

IUPAC(1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
SMILESCOc1ccc([C@H]2O[C@@H](C(C)C)[C@H]3C(=O)CCC[C@H]32)cc1
InChIInChI=1S/C18H24O3/c1-11(2)17-16-14(5-4-6-15(16)19)18(21-17)12-7-9-13(20-3)10-8-12/h7-11,14,16-18H,4-6H2,1-3H3/t14-,16-,17+,18-/m1/s1
InChIKeyZUBZKIATBGCPKK-NRSFXHEJSA-N
MW288.39 g/mol
LogP3.78
Rot. Bonds3

About (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one

(1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one (PubChem CID 16753545) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one.

Molecular Properties

Compound Name(1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
PubChem CID16753545
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
SMILESCOc1ccc([C@H]2O[C@@H](C(C)C)[C@H]3C(=O)CCC[C@H]32)cc1
InChIInChI=1S/C18H24O3/c1-11(2)17-16-14(5-4-6-15(16)19)18(21-17)12-7-9-13(20-3)10-8-12/h7-11,14,16-18H,4-6H2,1-3H3/t14-,16-,17+,18-/m1/s1
InChIKeyZUBZKIATBGCPKK-NRSFXHEJSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The IUPAC name of (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one (CID 16753545) is (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one.
What is the SMILES notation for (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The canonical SMILES for (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one is COc1ccc([C@H]2O[C@@H](C(C)C)[C@H]3C(=O)CCC[C@H]32)cc1.
What is the InChIKey of (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
The InChIKey is ZUBZKIATBGCPKK-NRSFXHEJSA-N. The full InChI is InChI=1S/C18H24O3/c1-11(2)17-16-14(5-4-6-15(16)19)18(21-17)12-7-9-13(20-3)10-8-12/h7-11,14,16-18H,4-6H2,1-3H3/t14-,16-,17+,18-/m1/s1.
What are the key properties of (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one?
(1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one has a molecular weight of 288.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,7aR)-1-(4-methoxyphenyl)-3-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one is sourced from PubChem (CID 16753545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).