(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

C15H18O4 — CID 23267278

IUPAC(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O
InChIInChI=1S/C15H18O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,9-10,13,18H,4-5H2,1-3H3/t9-,10-,13-,15+/m0/s1
InChIKeyHRDKPHGABXKGQR-WIHQQPEOSA-N
MW262.30 g/mol
LogP1.53
Rot. Bonds

About (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (PubChem CID 23267278) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
PubChem CID23267278
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O
InChIInChI=1S/C15H18O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,9-10,13,18H,4-5H2,1-3H3/t9-,10-,13-,15+/m0/s1
InChIKeyHRDKPHGABXKGQR-WIHQQPEOSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (CID 23267278) is (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O.
What is the InChIKey of (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is HRDKPHGABXKGQR-WIHQQPEOSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,9-10,13,18H,4-5H2,1-3H3/t9-,10-,13-,15+/m0/s1.
What are the key properties of (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 262.30 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 23267278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).