[(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate

C17H30O6 — CID 15477698

IUPAC[(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@](O)([C@](C)(O)CCC=C(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O6/c1-11(2)7-6-8-16(5,21)17(22)10-9-15(4,23-12(3)18)13(19)14(17)20/h7,13-14,19-22H,6,8-10H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyGKWXWQDSWHKAPT-WRQOLXDDSA-N
MW330.42 g/mol
LogP1.05
Rot. Bonds5

About [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate

[(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate (PubChem CID 15477698) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate
PubChem CID15477698
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name[(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@](O)([C@](C)(O)CCC=C(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O6/c1-11(2)7-6-8-16(5,21)17(22)10-9-15(4,23-12(3)18)13(19)14(17)20/h7,13-14,19-22H,6,8-10H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyGKWXWQDSWHKAPT-WRQOLXDDSA-N
XLogP1.05
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate (CID 15477698) is [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate is CC(=O)O[C@]1(C)CC[C@](O)([C@](C)(O)CCC=C(C)C)[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate?
The InChIKey is GKWXWQDSWHKAPT-WRQOLXDDSA-N. The full InChI is InChI=1S/C17H30O6/c1-11(2)7-6-8-16(5,21)17(22)10-9-15(4,23-12(3)18)13(19)14(17)20/h7,13-14,19-22H,6,8-10H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate?
[(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate has a molecular weight of 330.42 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-2,3,4-trihydroxy-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1-methylcyclohexyl] acetate is sourced from PubChem (CID 15477698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).