(3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one

C10H14O2 — CID 27235333

IUPAC(3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESC=C1OC(=O)[C@H]2CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C10H14O2/c1-6-3-4-8-9(5-6)7(2)12-10(8)11/h6,8-9H,2-5H2,1H3/t6-,8+,9+/m1/s1
InChIKeyCQJWMUSQKXBBMM-YEPSODPASA-N
MW166.22 g/mol
LogP2.11
Rot. Bonds

About (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one

(3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 27235333) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID27235333
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESC=C1OC(=O)[C@H]2CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C10H14O2/c1-6-3-4-8-9(5-6)7(2)12-10(8)11/h6,8-9H,2-5H2,1H3/t6-,8+,9+/m1/s1
InChIKeyCQJWMUSQKXBBMM-YEPSODPASA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (CID 27235333) is (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is C=C1OC(=O)[C@H]2CC[C@@H](C)C[C@@H]12.
What is the InChIKey of (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is CQJWMUSQKXBBMM-YEPSODPASA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-9(5-6)7(2)12-10(8)11/h6,8-9H,2-5H2,1H3/t6-,8+,9+/m1/s1.
What are the key properties of (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
(3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-methyl-3-methylidene-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 27235333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).