(3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione

C20H27N3O4 — CID 90681912

IUPAC(3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-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@@H](n3cc(CCC)nn3)CC(=O)[C@@]21C
InChIInChI=1S/C20H27N3O4/c1-5-6-13-10-23(22-21-13)15-9-16(24)19(4)17-14(12(3)18(25)27-17)8-7-11(2)20(15,19)26/h10-11,14-15,17,26H,3,5-9H2,1-2,4H3/t11-,14-,15-,17+,19-,20-/m0/s1
InChIKeyUWOABYPXDSMZTB-HLUYVDKTSA-N
MW373.45 g/mol
LogP2.01
Rot. Bonds3

About (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione

(3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione (PubChem CID 90681912) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
PubChem CID90681912
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-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@@H](n3cc(CCC)nn3)CC(=O)[C@@]21C
InChIInChI=1S/C20H27N3O4/c1-5-6-13-10-23(22-21-13)15-9-16(24)19(4)17-14(12(3)18(25)27-17)8-7-11(2)20(15,19)26/h10-11,14-15,17,26H,3,5-9H2,1-2,4H3/t11-,14-,15-,17+,19-,20-/m0/s1
InChIKeyUWOABYPXDSMZTB-HLUYVDKTSA-N
XLogP2.01
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-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,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione (CID 90681912) is (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-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@@H](n3cc(CCC)nn3)CC(=O)[C@@]21C.
What is the InChIKey of (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is UWOABYPXDSMZTB-HLUYVDKTSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-6-13-10-23(22-21-13)15-9-16(24)19(4)17-14(12(3)18(25)27-17)8-7-11(2)20(15,19)26/h10-11,14-15,17,26H,3,5-9H2,1-2,4H3/t11-,14-,15-,17+,19-,20-/m0/s1.
What are the key properties of (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
(3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 373.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-7-(4-propyltriazol-1-yl)-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 90681912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).