(3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

C14H18O2 — CID 66557222

IUPAC(3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESCC1=C2CCC[C@]3(C)CCO[C@]23C=CC1=O
InChIInChI=1S/C14H18O2/c1-10-11-4-3-6-13(2)8-9-16-14(11,13)7-5-12(10)15/h5,7H,3-4,6,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeySSYBUWSXNPDQAE-ZIAGYGMSSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds

About (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one

(3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (PubChem CID 66557222) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
PubChem CID66557222
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
SMILESCC1=C2CCC[C@]3(C)CCO[C@]23C=CC1=O
InChIInChI=1S/C14H18O2/c1-10-11-4-3-6-13(2)8-9-16-14(11,13)7-5-12(10)15/h5,7H,3-4,6,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeySSYBUWSXNPDQAE-ZIAGYGMSSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The IUPAC name of (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one (CID 66557222) is (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one.
What is the SMILES notation for (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The canonical SMILES for (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is CC1=C2CCC[C@]3(C)CCO[C@]23C=CC1=O.
What is the InChIKey of (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
The InChIKey is SSYBUWSXNPDQAE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-11-4-3-6-13(2)8-9-16-14(11,13)7-5-12(10)15/h5,7H,3-4,6,8-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one?
(3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one has a molecular weight of 218.30 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-3a,7-dimethyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one is sourced from PubChem (CID 66557222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).