(2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one

C21H32O6 — CID 139589791

IUPAC(2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
SMILESC/C(=C\[C@H]1C[C@@]2(C)OC3=C(C[C@H]2O1)C(=O)CC[C@@H]3O)CCC(O)C(C)(C)O
InChIInChI=1S/C21H32O6/c1-12(5-8-17(24)20(2,3)25)9-13-11-21(4)18(26-13)10-14-15(22)6-7-16(23)19(14)27-21/h9,13,16-18,23-25H,5-8,10-11H2,1-4H3/b12-9+/t13-,16-,17?,18+,21+/m0/s1
InChIKeyFWXCOKASJBNAHR-MKZAAYLKSA-N
MW380.48 g/mol
LogP2.16
Rot. Bonds5

About (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one

(2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one (PubChem CID 139589791) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one.

Molecular Properties

Compound Name(2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
PubChem CID139589791
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
SMILESC/C(=C\[C@H]1C[C@@]2(C)OC3=C(C[C@H]2O1)C(=O)CC[C@@H]3O)CCC(O)C(C)(C)O
InChIInChI=1S/C21H32O6/c1-12(5-8-17(24)20(2,3)25)9-13-11-21(4)18(26-13)10-14-15(22)6-7-16(23)19(14)27-21/h9,13,16-18,23-25H,5-8,10-11H2,1-4H3/b12-9+/t13-,16-,17?,18+,21+/m0/s1
InChIKeyFWXCOKASJBNAHR-MKZAAYLKSA-N
XLogP2.16
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
The IUPAC name of (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one (CID 139589791) is (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one.
What is the SMILES notation for (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
The canonical SMILES for (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one is C/C(=C\[C@H]1C[C@@]2(C)OC3=C(C[C@H]2O1)C(=O)CC[C@@H]3O)CCC(O)C(C)(C)O.
What is the InChIKey of (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
The InChIKey is FWXCOKASJBNAHR-MKZAAYLKSA-N. The full InChI is InChI=1S/C21H32O6/c1-12(5-8-17(24)20(2,3)25)9-13-11-21(4)18(26-13)10-14-15(22)6-7-16(23)19(14)27-21/h9,13,16-18,23-25H,5-8,10-11H2,1-4H3/b12-9+/t13-,16-,17?,18+,21+/m0/s1.
What are the key properties of (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one?
(2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one has a molecular weight of 380.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,5S,9aR)-2-[(E)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one is sourced from PubChem (CID 139589791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).