4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol

C33H54O8 — CID 88917414

IUPAC4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol
SMILESOC1CCC(COCC(COCC2CCC3OC3C2)(COCC2CCC3OC3C2)COCC2CC[C@@H]3OC3C2)CC1
InChIInChI=1S/C33H54O8/c34-26-6-1-22(2-7-26)14-35-18-33(19-36-15-23-3-8-27-30(11-23)39-27,20-37-16-24-4-9-28-31(12-24)40-28)21-38-17-25-5-10-29-32(13-25)41-29/h22-32,34H,1-21H2/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyAUMMVJDUASERMR-NWWYMRDOSA-N
MW578.79 g/mol
LogP4.29
Rot. Bonds16

About 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol

4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol (PubChem CID 88917414) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol
PubChem CID88917414
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Name4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol
SMILESOC1CCC(COCC(COCC2CCC3OC3C2)(COCC2CCC3OC3C2)COCC2CC[C@@H]3OC3C2)CC1
InChIInChI=1S/C33H54O8/c34-26-6-1-22(2-7-26)14-35-18-33(19-36-15-23-3-8-27-30(11-23)39-27,20-37-16-24-4-9-28-31(12-24)40-28)21-38-17-25-5-10-29-32(13-25)41-29/h22-32,34H,1-21H2/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyAUMMVJDUASERMR-NWWYMRDOSA-N
XLogP4.29
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol (CID 88917414) is 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol is OC1CCC(COCC(COCC2CCC3OC3C2)(COCC2CCC3OC3C2)COCC2CC[C@@H]3OC3C2)CC1.
What is the InChIKey of 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol?
The InChIKey is AUMMVJDUASERMR-NWWYMRDOSA-N. The full InChI is InChI=1S/C33H54O8/c34-26-6-1-22(2-7-26)14-35-18-33(19-36-15-23-3-8-27-30(11-23)39-27,20-37-16-24-4-9-28-31(12-24)40-28)21-38-17-25-5-10-29-32(13-25)41-29/h22-32,34H,1-21H2/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol?
4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol has a molecular weight of 578.79 g/mol, XLogP of 4.29, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-[[(6S)-7-oxabicyclo[4.1.0]heptan-3-yl]methoxymethyl]-2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]cyclohexan-1-ol is sourced from PubChem (CID 88917414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).