(3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

C15H20O5 — CID 57337505

IUPAC(3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)[C@@H]2[C@@]1(O)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H20O5/c1-7-6-10(16)11-14(3,18)5-4-9-8(2)13(17)20-12(9)15(7,11)19/h6,8-9,11-12,18-19H,4-5H2,1-3H3/t8-,9-,11-,12-,14+,15+/m0/s1
InChIKeyHYWRWOIWNNEDIQ-QBQNWWDVSA-N
MW280.32 g/mol
LogP0.59
Rot. Bonds

About (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

(3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione (PubChem CID 57337505) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID57337505
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)[C@@H]2[C@@]1(O)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H20O5/c1-7-6-10(16)11-14(3,18)5-4-9-8(2)13(17)20-12(9)15(7,11)19/h6,8-9,11-12,18-19H,4-5H2,1-3H3/t8-,9-,11-,12-,14+,15+/m0/s1
InChIKeyHYWRWOIWNNEDIQ-QBQNWWDVSA-N
XLogP0.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione (CID 57337505) is (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)[C@@H]2[C@@]1(O)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The InChIKey is HYWRWOIWNNEDIQ-QBQNWWDVSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-6-10(16)11-14(3,18)5-4-9-8(2)13(17)20-12(9)15(7,11)19/h6,8-9,11-12,18-19H,4-5H2,1-3H3/t8-,9-,11-,12-,14+,15+/m0/s1.
What are the key properties of (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
(3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione has a molecular weight of 280.32 g/mol, XLogP of 0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 57337505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).