(3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C16H26O6 — CID 162862897

IUPAC(3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCO[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O
InChIInChI=1S/C16H26O6/c1-7-11-9(17)6-15(2,21-4)8-5-10(18)16(3,20)12(8)13(11)22-14(7)19/h7-13,17-18,20H,5-6H2,1-4H3/t7-,8-,9+,10-,11-,12+,13+,15-,16-/m1/s1
InChIKeyFMTYPXZSCCHYRX-LCOXRIOLSA-N
MW314.38 g/mol
LogP0.08
Rot. Bonds1

About (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 162862897) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID162862897
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCO[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O
InChIInChI=1S/C16H26O6/c1-7-11-9(17)6-15(2,21-4)8-5-10(18)16(3,20)12(8)13(11)22-14(7)19/h7-13,17-18,20H,5-6H2,1-4H3/t7-,8-,9+,10-,11-,12+,13+,15-,16-/m1/s1
InChIKeyFMTYPXZSCCHYRX-LCOXRIOLSA-N
XLogP0.08
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 162862897) is (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O.
What is the InChIKey of (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is FMTYPXZSCCHYRX-LCOXRIOLSA-N. The full InChI is InChI=1S/C16H26O6/c1-7-11-9(17)6-15(2,21-4)8-5-10(18)16(3,20)12(8)13(11)22-14(7)19/h7-13,17-18,20H,5-6H2,1-4H3/t7-,8-,9+,10-,11-,12+,13+,15-,16-/m1/s1.
What are the key properties of (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 314.38 g/mol, XLogP of 0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162862897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).