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

C18H18O2 — CID 101352887

IUPAC(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](c2cccc3ccccc23)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C18H18O2/c19-18-16-10-4-3-9-15(16)17(20-18)14-11-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,11,15-17H,3-4,9-10H2/t15-,16+,17+/m0/s1
InChIKeyQNLXKKMOFVZVSY-GVDBMIGSSA-N
MW266.34 g/mol
LogP4.24
Rot. Bonds1

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

(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 101352887) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID101352887
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](c2cccc3ccccc23)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C18H18O2/c19-18-16-10-4-3-9-15(16)17(20-18)14-11-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,11,15-17H,3-4,9-10H2/t15-,16+,17+/m0/s1
InChIKeyQNLXKKMOFVZVSY-GVDBMIGSSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 13148720
(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione
CID 98159910
9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione
CID 4147646
(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one
CID 132521384
(4aR,8aR)-2,3-dinaphthalen-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 11303938
3-naphthalen-1-yloxetan-2-one
CID 154509652
cyclopentyl-[dimethyl-(4-naphthalen-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silyl]-dimethylsilane
CID 162267524
3,3-dibromo-1-naphthalen-1-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 164577603
(3S)-3-naphthalen-1-ylcycloheptan-1-one
CID 101392691
6a,7,8,9,10,10a-hexahydro-6H-chrysen-5-one
CID 91491967
5-naphthalen-1-yl-1,3-oxazolidin-2-one
CID 13152451
6-naphthalen-1-ylpiperidin-2-one
CID 18916072

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 101352887) is (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1O[C@H](c2cccc3ccccc23)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is QNLXKKMOFVZVSY-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H18O2/c19-18-16-10-4-3-9-15(16)17(20-18)14-11-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,11,15-17H,3-4,9-10H2/t15-,16+,17+/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 266.34 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101352887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).