(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

C21H28O10 — CID 102476813

IUPAC(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=C2C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1
InChIKeyVPJIBVRZDKWNNF-YHMCHQIZSA-N
MW440.45 g/mol
LogP-1.81
Rot. Bonds5

About (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione (PubChem CID 102476813) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID102476813
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=C2C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1
InChIKeyVPJIBVRZDKWNNF-YHMCHQIZSA-N
XLogP-1.81
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,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,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione (CID 102476813) is (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione is CC1=C2C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1.
What is the InChIKey of (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
The InChIKey is VPJIBVRZDKWNNF-YHMCHQIZSA-N. The full InChI is InChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1.
What are the key properties of (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione?
(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione has a molecular weight of 440.45 g/mol, XLogP of -1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 102476813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).