6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione

C21H24O5 — CID 143871846

IUPAC6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)OC2C1CCC(C)C1(O)C=C(C3(O)C=CC=CC3)C(=O)C21C
InChIInChI=1S/C21H24O5/c1-12-7-8-14-13(2)18(23)26-17(14)19(3)16(22)15(11-21(12,19)25)20(24)9-5-4-6-10-20/h4-6,9,11-12,14,17,24-25H,2,7-8,10H2,1,3H3
InChIKeyIVFUZMGNUGCNKB-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.01
Rot. Bonds1

About 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione

6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione (PubChem CID 143871846) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
PubChem CID143871846
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)OC2C1CCC(C)C1(O)C=C(C3(O)C=CC=CC3)C(=O)C21C
InChIInChI=1S/C21H24O5/c1-12-7-8-14-13(2)18(23)26-17(14)19(3)16(22)15(11-21(12,19)25)20(24)9-5-4-6-10-20/h4-6,9,11-12,14,17,24-25H,2,7-8,10H2,1,3H3
InChIKeyIVFUZMGNUGCNKB-UHFFFAOYSA-N
XLogP2.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione (CID 143871846) is 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione is C=C1C(=O)OC2C1CCC(C)C1(O)C=C(C3(O)C=CC=CC3)C(=O)C21C.
What is the InChIKey of 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is IVFUZMGNUGCNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-12-7-8-14-13(2)18(23)26-17(14)19(3)16(22)15(11-21(12,19)25)20(24)9-5-4-6-10-20/h4-6,9,11-12,14,17,24-25H,2,7-8,10H2,1,3H3.
What are the key properties of 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 356.42 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-hydroxy-8-(1-hydroxycyclohexa-2,4-dien-1-yl)-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 143871846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).