(1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane

C28H30O4 — CID 10916998

IUPAC(1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@H]2O[C@@H]3C[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C28H30O4/c1-4-10-21(11-5-1)17-29-20-26-28(31-19-23-14-8-3-9-15-23)27(24-16-25(24)32-26)30-18-22-12-6-2-7-13-22/h1-15,24-28H,16-20H2/t24-,25+,26+,27+,28+/m0/s1
InChIKeyKNARNYHTGSHJAX-DJOAIXOZSA-N
MW430.54 g/mol
LogP5.16
Rot. Bonds10

About (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane

(1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane (PubChem CID 10916998) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
PubChem CID10916998
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name(1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@H]2O[C@@H]3C[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C28H30O4/c1-4-10-21(11-5-1)17-29-20-26-28(31-19-23-14-8-3-9-15-23)27(24-16-25(24)32-26)30-18-22-12-6-2-7-13-22/h1-15,24-28H,16-20H2/t24-,25+,26+,27+,28+/m0/s1
InChIKeyKNARNYHTGSHJAX-DJOAIXOZSA-N
XLogP5.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane (CID 10916998) is (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane is c1ccc(COC[C@H]2O[C@@H]3C[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
The InChIKey is KNARNYHTGSHJAX-DJOAIXOZSA-N. The full InChI is InChI=1S/C28H30O4/c1-4-10-21(11-5-1)17-29-20-26-28(31-19-23-14-8-3-9-15-23)27(24-16-25(24)32-26)30-18-22-12-6-2-7-13-22/h1-15,24-28H,16-20H2/t24-,25+,26+,27+,28+/m0/s1.
What are the key properties of (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane?
(1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane has a molecular weight of 430.54 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 10916998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).