(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione

C19H30O8 — CID 45272008

IUPAC(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CC[C@H]2[C@H](COCCO)C(=O)O[C@H]2[C@]2(C)C(=O)C[C@@H](OCCO)[C@@]12O
InChIInChI=1S/C19H30O8/c1-11-3-4-12-13(10-25-7-5-20)17(23)27-16(12)18(2)14(22)9-15(19(11,18)24)26-8-6-21/h11-13,15-16,20-21,24H,3-10H2,1-2H3/t11-,12-,13-,15+,16+,18-,19-/m0/s1
InChIKeyIWCWTTSEGXUOMM-GWZWEWNWSA-N
MW386.44 g/mol
LogP-0.33
Rot. Bonds7

About (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione

(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 45272008) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID45272008
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CC[C@H]2[C@H](COCCO)C(=O)O[C@H]2[C@]2(C)C(=O)C[C@@H](OCCO)[C@@]12O
InChIInChI=1S/C19H30O8/c1-11-3-4-12-13(10-25-7-5-20)17(23)27-16(12)18(2)14(22)9-15(19(11,18)24)26-8-6-21/h11-13,15-16,20-21,24H,3-10H2,1-2H3/t11-,12-,13-,15+,16+,18-,19-/m0/s1
InChIKeyIWCWTTSEGXUOMM-GWZWEWNWSA-N
XLogP-0.33
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (CID 45272008) is (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is C[C@H]1CC[C@H]2[C@H](COCCO)C(=O)O[C@H]2[C@]2(C)C(=O)C[C@@H](OCCO)[C@@]12O.
What is the InChIKey of (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The InChIKey is IWCWTTSEGXUOMM-GWZWEWNWSA-N. The full InChI is InChI=1S/C19H30O8/c1-11-3-4-12-13(10-25-7-5-20)17(23)27-16(12)18(2)14(22)9-15(19(11,18)24)26-8-6-21/h11-13,15-16,20-21,24H,3-10H2,1-2H3/t11-,12-,13-,15+,16+,18-,19-/m0/s1.
What are the key properties of (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione has a molecular weight of 386.44 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 45272008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).