(2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C21H34O6 — CID 139584290

IUPAC(2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)=CCCC(C)(O)[C@H](O)CCC(C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1
InChIInChI=1S/C21H34O6/c1-13(2)6-5-10-20(3,25)17(23)9-11-21(4,26)18-12-14-16(27-18)8-7-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/t15-,17-,18+,20?,21?/m1/s1
InChIKeyAVLXNKGSFZAMJF-ARWDWGKKSA-N
MW382.50 g/mol
LogP2.14
Rot. Bonds8

About (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

(2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 139584290) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID139584290
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC(C)=CCCC(C)(O)[C@H](O)CCC(C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1
InChIInChI=1S/C21H34O6/c1-13(2)6-5-10-20(3,25)17(23)9-11-21(4,26)18-12-14-16(27-18)8-7-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/t15-,17-,18+,20?,21?/m1/s1
InChIKeyAVLXNKGSFZAMJF-ARWDWGKKSA-N
XLogP2.14
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 139584290) is (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC(C)=CCCC(C)(O)[C@H](O)CCC(C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1.
What is the InChIKey of (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is AVLXNKGSFZAMJF-ARWDWGKKSA-N. The full InChI is InChI=1S/C21H34O6/c1-13(2)6-5-10-20(3,25)17(23)9-11-21(4,26)18-12-14-16(27-18)8-7-15(22)19(14)24/h6,15,17-18,22-23,25-26H,5,7-12H2,1-4H3/t15-,17-,18+,20?,21?/m1/s1.
What are the key properties of (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
(2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 382.50 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-hydroxy-2-[(5R)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 139584290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).