(3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one

C11H12O3 — CID 10058394

IUPAC(3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
SMILESCC1=CO[C@@H]2OC3=C(C(=O)CCC3)[C@H]12
InChIInChI=1S/C11H12O3/c1-6-5-13-11-9(6)10-7(12)3-2-4-8(10)14-11/h5,9,11H,2-4H2,1H3/t9-,11+/m0/s1
InChIKeyQQVXTFAELITNTC-GXSJLCMTSA-N
MW192.21 g/mol
LogP1.90
Rot. Bonds

About (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one

(3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one (PubChem CID 10058394) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
PubChem CID10058394
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
SMILESCC1=CO[C@@H]2OC3=C(C(=O)CCC3)[C@H]12
InChIInChI=1S/C11H12O3/c1-6-5-13-11-9(6)10-7(12)3-2-4-8(10)14-11/h5,9,11H,2-4H2,1H3/t9-,11+/m0/s1
InChIKeyQQVXTFAELITNTC-GXSJLCMTSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one?
The IUPAC name of (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one (CID 10058394) is (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one.
What is the SMILES notation for (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one?
The canonical SMILES for (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one is CC1=CO[C@@H]2OC3=C(C(=O)CCC3)[C@H]12.
What is the InChIKey of (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one?
The InChIKey is QQVXTFAELITNTC-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12O3/c1-6-5-13-11-9(6)10-7(12)3-2-4-8(10)14-11/h5,9,11H,2-4H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one?
(3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one has a molecular weight of 192.21 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one is sourced from PubChem (CID 10058394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).