(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione

C22H24O5 — CID 45268588

IUPAC(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C(C(O)c3ccccc3)C(=O)[C@@]21C
InChIInChI=1S/C22H24O5/c1-12-9-10-15-13(2)20(25)27-19(15)21(3)18(24)16(11-22(12,21)26)17(23)14-7-5-4-6-8-14/h4-8,11-12,15,17,19,23,26H,2,9-10H2,1,3H3/t12-,15-,17?,19+,21-,22+/m0/s1
InChIKeyPDKZCKXVSJGPRP-ZRXSYPKVSA-N
MW368.43 g/mol
LogP2.49
Rot. Bonds2

About (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione

(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione (PubChem CID 45268588) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
PubChem CID45268588
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C(C(O)c3ccccc3)C(=O)[C@@]21C
InChIInChI=1S/C22H24O5/c1-12-9-10-15-13(2)20(25)27-19(15)21(3)18(24)16(11-22(12,21)26)17(23)14-7-5-4-6-8-14/h4-8,11-12,15,17,19,23,26H,2,9-10H2,1,3H3/t12-,15-,17?,19+,21-,22+/m0/s1
InChIKeyPDKZCKXVSJGPRP-ZRXSYPKVSA-N
XLogP2.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione (CID 45268588) is (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-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 (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione is C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C(C(O)c3ccccc3)C(=O)[C@@]21C.
What is the InChIKey of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is PDKZCKXVSJGPRP-ZRXSYPKVSA-N. The full InChI is InChI=1S/C22H24O5/c1-12-9-10-15-13(2)20(25)27-19(15)21(3)18(24)16(11-22(12,21)26)17(23)14-7-5-4-6-8-14/h4-8,11-12,15,17,19,23,26H,2,9-10H2,1,3H3/t12-,15-,17?,19+,21-,22+/m0/s1.
What are the key properties of (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 368.43 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-8-[hydroxy(phenyl)methyl]-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 45268588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).