(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

C14H16O4 — CID 16745523

IUPAC(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12
InChIInChI=1S/C14H16O4/c1-7-5-11-9(8(2)13(16)18-11)6-14(17)10(7)3-4-12(14)15/h3-4,7,9-11,17H,2,5-6H2,1H3/t7-,9+,10-,11-,14+/m1/s1
InChIKeyKLMULHKUMZKNJD-WZVUWSIYSA-N
MW248.28 g/mol
LogP1.00
Rot. Bonds

About (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione (PubChem CID 16745523) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
PubChem CID16745523
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12
InChIInChI=1S/C14H16O4/c1-7-5-11-9(8(2)13(16)18-11)6-14(17)10(7)3-4-12(14)15/h3-4,7,9-11,17H,2,5-6H2,1H3/t7-,9+,10-,11-,14+/m1/s1
InChIKeyKLMULHKUMZKNJD-WZVUWSIYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
The IUPAC name of (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione (CID 16745523) is (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione.
What is the SMILES notation for (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
The canonical SMILES for (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12.
What is the InChIKey of (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
The InChIKey is KLMULHKUMZKNJD-WZVUWSIYSA-N. The full InChI is InChI=1S/C14H16O4/c1-7-5-11-9(8(2)13(16)18-11)6-14(17)10(7)3-4-12(14)15/h3-4,7,9-11,17H,2,5-6H2,1H3/t7-,9+,10-,11-,14+/m1/s1.
What are the key properties of (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
(3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione has a molecular weight of 248.28 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,5aS,8aS,9aS)-8a-hydroxy-5-methyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione is sourced from PubChem (CID 16745523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).