[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate

C17H22O6 — CID 14021314

IUPAC[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
SMILESC=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C17H22O6/c1-9-4-5-12-13(8-18)17(21)23-16(12)6-10(2)15(7-14(9)20)22-11(3)19/h6,14-16,18,20H,1,4-5,7-8H2,2-3H3/b10-6+/t14-,15-,16+/m0/s1
InChIKeyMCJAKNZUJXCHOQ-PIIOTDTNSA-N
MW322.36 g/mol
LogP1.18
Rot. Bonds2

About [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate

[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate (PubChem CID 14021314) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
PubChem CID14021314
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
SMILESC=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H]1O
InChIInChI=1S/C17H22O6/c1-9-4-5-12-13(8-18)17(21)23-16(12)6-10(2)15(7-14(9)20)22-11(3)19/h6,14-16,18,20H,1,4-5,7-8H2,2-3H3/b10-6+/t14-,15-,16+/m0/s1
InChIKeyMCJAKNZUJXCHOQ-PIIOTDTNSA-N
XLogP1.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The IUPAC name of [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate (CID 14021314) is [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate.
What is the SMILES notation for [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The canonical SMILES for [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate is C=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H]1O.
What is the InChIKey of [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The InChIKey is MCJAKNZUJXCHOQ-PIIOTDTNSA-N. The full InChI is InChI=1S/C17H22O6/c1-9-4-5-12-13(8-18)17(21)23-16(12)6-10(2)15(7-14(9)20)22-11(3)19/h6,14-16,18,20H,1,4-5,7-8H2,2-3H3/b10-6+/t14-,15-,16+/m0/s1.
What are the key properties of [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate is sourced from PubChem (CID 14021314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).