(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate

C15H20O5 — CID 25102721

IUPAC(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate
SMILESCC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.O
InChIInChI=1S/C15H18O4.H2O/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12;/h5,8,10,12-14,17H,4H2,1-3H3;1H2/t8-,10-,12-,13+,14+;/m0./s1
InChIKeyADUHAEBXPKBNDK-OULSSNOLSA-N
MW280.32 g/mol
LogP0.57
Rot. Bonds

About (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate

(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate (PubChem CID 25102721) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate.

Molecular Properties

Compound Name(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate
PubChem CID25102721
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate
SMILESCC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.O
InChIInChI=1S/C15H18O4.H2O/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12;/h5,8,10,12-14,17H,4H2,1-3H3;1H2/t8-,10-,12-,13+,14+;/m0./s1
InChIKeyADUHAEBXPKBNDK-OULSSNOLSA-N
XLogP0.57
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate?
The IUPAC name of (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate (CID 25102721) is (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate.
What is the SMILES notation for (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate?
The canonical SMILES for (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate is CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.O.
What is the InChIKey of (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate?
The InChIKey is ADUHAEBXPKBNDK-OULSSNOLSA-N. The full InChI is InChI=1S/C15H18O4.H2O/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12;/h5,8,10,12-14,17H,4H2,1-3H3;1H2/t8-,10-,12-,13+,14+;/m0./s1.
What are the key properties of (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate?
(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate has a molecular weight of 280.32 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione;hydrate is sourced from PubChem (CID 25102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).