(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one

C15H20O4 — CID 14414318

IUPAC(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@](C)(O)C(CCC(C)=O)=CC[C@H]12
InChIInChI=1S/C15H20O4/c1-9(16)4-5-11-6-7-12-10(2)14(17)19-13(12)8-15(11,3)18/h6,12-13,18H,2,4-5,7-8H2,1,3H3/t12-,13-,15-/m1/s1
InChIKeyJQUVVIZBCRFHAO-UMVBOHGHSA-N
MW264.32 g/mol
LogP1.92
Rot. Bonds3

About (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one

(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one (PubChem CID 14414318) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one
PubChem CID14414318
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@](C)(O)C(CCC(C)=O)=CC[C@H]12
InChIInChI=1S/C15H20O4/c1-9(16)4-5-11-6-7-12-10(2)14(17)19-13(12)8-15(11,3)18/h6,12-13,18H,2,4-5,7-8H2,1,3H3/t12-,13-,15-/m1/s1
InChIKeyJQUVVIZBCRFHAO-UMVBOHGHSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one (CID 14414318) is (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one is C=C1C(=O)O[C@@H]2C[C@@](C)(O)C(CCC(C)=O)=CC[C@H]12.
What is the InChIKey of (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
The InChIKey is JQUVVIZBCRFHAO-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(16)4-5-11-6-7-12-10(2)14(17)19-13(12)8-15(11,3)18/h6,12-13,18H,2,4-5,7-8H2,1,3H3/t12-,13-,15-/m1/s1.
What are the key properties of (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 14414318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).