[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate

C15H16O7S — CID 132525610

IUPAC[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(COS(=O)(=O)O)=CC(=O)C3=C(C)CC[C@@H]12
InChIInChI=1S/C15H16O7S/c1-7-3-4-10-8(2)15(17)22-14(10)13-9(5-11(16)12(7)13)6-21-23(18,19)20/h5,10,13-14H,2-4,6H2,1H3,(H,18,19,20)/t10-,13-,14-/m0/s1
InChIKeyQHNIIDCKKSETDB-BPNCWPANSA-N
MW340.35 g/mol
LogP1.14
Rot. Bonds3

About [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate

[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate (PubChem CID 132525610) has the molecular formula C15H16O7S and a molecular weight of 340.35 g/mol. Its IUPAC name is [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate
PubChem CID132525610
Molecular FormulaC15H16O7S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(COS(=O)(=O)O)=CC(=O)C3=C(C)CC[C@@H]12
InChIInChI=1S/C15H16O7S/c1-7-3-4-10-8(2)15(17)22-14(10)13-9(5-11(16)12(7)13)6-21-23(18,19)20/h5,10,13-14H,2-4,6H2,1H3,(H,18,19,20)/t10-,13-,14-/m0/s1
InChIKeyQHNIIDCKKSETDB-BPNCWPANSA-N
XLogP1.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 14589125
[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 132525609
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030
(4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate
CID 78178711
2-[[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid
CID 121225504
(3aS,9aS,9bS)-6-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14779605
(6S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
CID 6712213
(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 162859899
(3aS,8aS,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-5-methyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione
CID 101122885
(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 71452444
(3aS,6aR,7R,9aR,9bS)-7-methoxy-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162923857
[(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 162844762

Frequently Asked Questions

What is the IUPAC name of [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate?
The IUPAC name of [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate (CID 132525610) is [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate?
The canonical SMILES for [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate is C=C1C(=O)O[C@@H]2[C@H]3C(COS(=O)(=O)O)=CC(=O)C3=C(C)CC[C@@H]12.
What is the InChIKey of [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate?
The InChIKey is QHNIIDCKKSETDB-BPNCWPANSA-N. The full InChI is InChI=1S/C15H16O7S/c1-7-3-4-10-8(2)15(17)22-14(10)13-9(5-11(16)12(7)13)6-21-23(18,19)20/h5,10,13-14H,2-4,6H2,1H3,(H,18,19,20)/t10-,13-,14-/m0/s1.
What are the key properties of [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate?
[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate has a molecular weight of 340.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl hydrogen sulfate is sourced from PubChem (CID 132525610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).