cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one

C17H31NO6 — CID 143241191

IUPACcis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one
SMILESCC1C[C@H](C)CC(O)C[C@@H](C)/C(=N\O)C(C)C(O)C(O)COC1=O
InChIInChI=1S/C17H31NO6/c1-9-5-11(3)17(22)24-8-14(20)16(21)12(4)15(18-23)10(2)7-13(19)6-9/h9-14,16,19-21,23H,5-8H2,1-4H3/b18-15+/t9-,10+,11?,12?,13?,14?,16?/m0/s1
InChIKeyGAYAUNYUBUJDNM-DIIRTTACSA-N
MW345.44 g/mol
LogP1.17
Rot. Bonds

About cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one

cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one (PubChem CID 143241191) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Namecis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one
PubChem CID143241191
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Namecis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one
SMILESCC1C[C@H](C)CC(O)C[C@@H](C)/C(=N\O)C(C)C(O)C(O)COC1=O
InChIInChI=1S/C17H31NO6/c1-9-5-11(3)17(22)24-8-14(20)16(21)12(4)15(18-23)10(2)7-13(19)6-9/h9-14,16,19-21,23H,5-8H2,1-4H3/b18-15+/t9-,10+,11?,12?,13?,14?,16?/m0/s1
InChIKeyGAYAUNYUBUJDNM-DIIRTTACSA-N
XLogP1.17
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one?
The IUPAC name of cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one (CID 143241191) is cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one?
The canonical SMILES for cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one is CC1C[C@H](C)CC(O)C[C@@H](C)/C(=N\O)C(C)C(O)C(O)COC1=O.
What is the InChIKey of cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one?
The InChIKey is GAYAUNYUBUJDNM-DIIRTTACSA-N. The full InChI is InChI=1S/C17H31NO6/c1-9-5-11(3)17(22)24-8-14(20)16(21)12(4)15(18-23)10(2)7-13(19)6-9/h9-14,16,19-21,23H,5-8H2,1-4H3/b18-15+/t9-,10+,11?,12?,13?,14?,16?/m0/s1.
What are the key properties of cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one?
cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one has a molecular weight of 345.44 g/mol, XLogP of 1.17, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(5S,9R,10E)-7,12,13-trihydroxy-10-hydroxyimino-3,5,9,11-tetramethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 143241191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).