(6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione

C15H20O4 — CID 162968824

IUPAC(6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CCC2=C(CO)C(=O)O[C@H]2[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-8-3-4-9-10(7-16)14(18)19-13(9)15(2)11(8)5-6-12(15)17/h8,11,13,16H,3-7H2,1-2H3/t8-,11-,13+,15-/m0/s1
InChIKeySQBLZGPDZBFVEE-BUWBAVOPSA-N
MW264.32 g/mol
LogP1.62
Rot. Bonds1

About (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione

(6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione (PubChem CID 162968824) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
PubChem CID162968824
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CCC2=C(CO)C(=O)O[C@H]2[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H20O4/c1-8-3-4-9-10(7-16)14(18)19-13(9)15(2)11(8)5-6-12(15)17/h8,11,13,16H,3-7H2,1-2H3/t8-,11-,13+,15-/m0/s1
InChIKeySQBLZGPDZBFVEE-BUWBAVOPSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione (CID 162968824) is (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione is C[C@H]1CCC2=C(CO)C(=O)O[C@H]2[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is SQBLZGPDZBFVEE-BUWBAVOPSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-3-4-9-10(7-16)14(18)19-13(9)15(2)11(8)5-6-12(15)17/h8,11,13,16H,3-7H2,1-2H3/t8-,11-,13+,15-/m0/s1.
What are the key properties of (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione?
(6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 264.32 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 162968824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).