[(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate

C14H26O6 — CID 174094136

IUPAC[(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate
SMILESCC(C)O[C@H]1C(O)C[C@H](CO)[C@H](C(C)C)OC1OC=O
InChIInChI=1S/C14H26O6/c1-8(2)12-10(6-15)5-11(17)13(19-9(3)4)14(20-12)18-7-16/h7-15,17H,5-6H2,1-4H3/t10-,11?,12+,13+,14?/m1/s1
InChIKeyARJPKMCPQQPKGS-RNVCYNIRSA-N
MW290.36 g/mol
LogP0.69
Rot. Bonds6

About [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate

[(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate (PubChem CID 174094136) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate.

Molecular Properties

Compound Name[(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate
PubChem CID174094136
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name[(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate
SMILESCC(C)O[C@H]1C(O)C[C@H](CO)[C@H](C(C)C)OC1OC=O
InChIInChI=1S/C14H26O6/c1-8(2)12-10(6-15)5-11(17)13(19-9(3)4)14(20-12)18-7-16/h7-15,17H,5-6H2,1-4H3/t10-,11?,12+,13+,14?/m1/s1
InChIKeyARJPKMCPQQPKGS-RNVCYNIRSA-N
XLogP0.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate?
The IUPAC name of [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate (CID 174094136) is [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate.
What is the SMILES notation for [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate?
The canonical SMILES for [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate is CC(C)O[C@H]1C(O)C[C@H](CO)[C@H](C(C)C)OC1OC=O.
What is the InChIKey of [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate?
The InChIKey is ARJPKMCPQQPKGS-RNVCYNIRSA-N. The full InChI is InChI=1S/C14H26O6/c1-8(2)12-10(6-15)5-11(17)13(19-9(3)4)14(20-12)18-7-16/h7-15,17H,5-6H2,1-4H3/t10-,11?,12+,13+,14?/m1/s1.
What are the key properties of [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate?
[(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate has a molecular weight of 290.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R,7S)-4-hydroxy-6-(hydroxymethyl)-7-propan-2-yl-3-propan-2-yloxyoxepan-2-yl] formate is sourced from PubChem (CID 174094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).