(3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

C14H18O3 — CID 46174042

IUPAC(3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1(C)CCCC2=C1[C@H]1OC(=O)/C(=C/O)[C@H]1C2
InChIInChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1
InChIKeyUTOQMVIHBGIRGU-DTHKZTQTSA-N
MW234.29 g/mol
LogP2.88
Rot. Bonds

About (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

(3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one (PubChem CID 46174042) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
PubChem CID46174042
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1(C)CCCC2=C1[C@H]1OC(=O)/C(=C/O)[C@H]1C2
InChIInChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1
InChIKeyUTOQMVIHBGIRGU-DTHKZTQTSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The IUPAC name of (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one (CID 46174042) is (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one.
What is the SMILES notation for (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The canonical SMILES for (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one is CC1(C)CCCC2=C1[C@H]1OC(=O)/C(=C/O)[C@H]1C2.
What is the InChIKey of (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The InChIKey is UTOQMVIHBGIRGU-DTHKZTQTSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1.
What are the key properties of (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
(3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one is sourced from PubChem (CID 46174042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).