(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione

C15H20O4 — CID 118701348

IUPAC(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
SMILESCC1=C2C(CC1=O)[C@@H](C)C[C@H]1OC(=O)[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9?,11+,13+,14+/m0/s1
InChIKeyBFWXQSLJSDLIAA-UEQOIGEPSA-N
MW264.32 g/mol
LogP1.47
Rot. Bonds

About (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione

(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione (PubChem CID 118701348) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
PubChem CID118701348
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
SMILESCC1=C2C(CC1=O)[C@@H](C)C[C@H]1OC(=O)[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9?,11+,13+,14+/m0/s1
InChIKeyBFWXQSLJSDLIAA-UEQOIGEPSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
The IUPAC name of (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione (CID 118701348) is (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione.
What is the SMILES notation for (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
The canonical SMILES for (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione is CC1=C2C(CC1=O)[C@@H](C)C[C@H]1OC(=O)[C@@H](C)[C@H]1[C@@H]2O.
What is the InChIKey of (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
The InChIKey is BFWXQSLJSDLIAA-UEQOIGEPSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9?,11+,13+,14+/m0/s1.
What are the key properties of (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione?
(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione has a molecular weight of 264.32 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione is sourced from PubChem (CID 118701348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).