(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one

C14H18O2 — CID 66557190

IUPAC(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one
SMILESCC1(C)C[C@@]2(C)CCC3=CC(=O)C=C[C@@]32O1
InChIInChI=1S/C14H18O2/c1-12(2)9-13(3)6-4-10-8-11(15)5-7-14(10,13)16-12/h5,7-8H,4,6,9H2,1-3H3/t13-,14-/m1/s1
InChIKeyYNLJPXXBSDHLSY-ZIAGYGMSSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds

About (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one

(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one (PubChem CID 66557190) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one.

Molecular Properties

Compound Name(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one
PubChem CID66557190
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one
SMILESCC1(C)C[C@@]2(C)CCC3=CC(=O)C=C[C@@]32O1
InChIInChI=1S/C14H18O2/c1-12(2)9-13(3)6-4-10-8-11(15)5-7-14(10,13)16-12/h5,7-8H,4,6,9H2,1-3H3/t13-,14-/m1/s1
InChIKeyYNLJPXXBSDHLSY-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,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one?
The IUPAC name of (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one (CID 66557190) is (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one.
What is the SMILES notation for (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one?
The canonical SMILES for (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one is CC1(C)C[C@@]2(C)CCC3=CC(=O)C=C[C@@]32O1.
What is the InChIKey of (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one?
The InChIKey is YNLJPXXBSDHLSY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O2/c1-12(2)9-13(3)6-4-10-8-11(15)5-7-14(10,13)16-12/h5,7-8H,4,6,9H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one?
(3aR,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-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,9aS)-2,2,3a-trimethyl-4,5-dihydro-3H-indeno[7a,1-b]furan-7-one is sourced from PubChem (CID 66557190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).