[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate

C17H28O6 — CID 89207994

IUPAC[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCC(O)COCC1CCC2OC2C1)C1CCC[C@@H](O)C1
InChIInChI=1S/C17H28O6/c18-13-3-1-2-12(7-13)17(20)22-10-14(19)9-21-8-11-4-5-15-16(6-11)23-15/h11-16,18-19H,1-10H2/t11?,12?,13-,14?,15?,16?/m1/s1
InChIKeyVJYUNFUQSNUUIS-UNFKKNOASA-N
MW328.41 g/mol
LogP1.03
Rot. Bonds7

About [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate

[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate (PubChem CID 89207994) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate
PubChem CID89207994
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCC(O)COCC1CCC2OC2C1)C1CCC[C@@H](O)C1
InChIInChI=1S/C17H28O6/c18-13-3-1-2-12(7-13)17(20)22-10-14(19)9-21-8-11-4-5-15-16(6-11)23-15/h11-16,18-19H,1-10H2/t11?,12?,13-,14?,15?,16?/m1/s1
InChIKeyVJYUNFUQSNUUIS-UNFKKNOASA-N
XLogP1.03
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89382581
(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
CID 89208121
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
1-O-[(3-hydroxycyclohexyl)methyl] 4-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) benzene-1,4-dicarboxylate
CID 89263299
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
CID 129121287
1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89266363
[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
7-oxabicyclo[4.2.0]octan-4-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91059621
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethyl acetate
CID 59735622

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate (CID 89207994) is [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate is O=C(OCC(O)COCC1CCC2OC2C1)C1CCC[C@@H](O)C1.
What is the InChIKey of [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is VJYUNFUQSNUUIS-UNFKKNOASA-N. The full InChI is InChI=1S/C17H28O6/c18-13-3-1-2-12(7-13)17(20)22-10-14(19)9-21-8-11-4-5-15-16(6-11)23-15/h11-16,18-19H,1-10H2/t11?,12?,13-,14?,15?,16?/m1/s1.
What are the key properties of [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate?
[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 89207994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).