(1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane

C27H32O3 — CID 102493504

IUPAC(1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2O[C@H]1[C@@H](/C=C/c1ccccc1)[C@H]2/C(C)=C/c1ccccc1
InChIInChI=1S/C27H32O3/c1-19(16-21-12-8-5-9-13-21)25-22(15-14-20-10-6-4-7-11-20)26-23(17-28-2)24(18-29-3)27(25)30-26/h4-16,22-27H,17-18H2,1-3H3/b15-14+,19-16+/t22-,23+,24-,25+,26-,27-/m0/s1
InChIKeyWZLPFEWPWGJKPA-PFNQRGPDSA-N
MW404.55 g/mol
LogP5.34
Rot. Bonds8

About (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane

(1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane (PubChem CID 102493504) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane
PubChem CID102493504
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name(1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2O[C@H]1[C@@H](/C=C/c1ccccc1)[C@H]2/C(C)=C/c1ccccc1
InChIInChI=1S/C27H32O3/c1-19(16-21-12-8-5-9-13-21)25-22(15-14-20-10-6-4-7-11-20)26-23(17-28-2)24(18-29-3)27(25)30-26/h4-16,22-27H,17-18H2,1-3H3/b15-14+,19-16+/t22-,23+,24-,25+,26-,27-/m0/s1
InChIKeyWZLPFEWPWGJKPA-PFNQRGPDSA-N
XLogP5.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane (CID 102493504) is (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane is COC[C@@H]1[C@H](COC)[C@@H]2O[C@H]1[C@@H](/C=C/c1ccccc1)[C@H]2/C(C)=C/c1ccccc1.
What is the InChIKey of (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is WZLPFEWPWGJKPA-PFNQRGPDSA-N. The full InChI is InChI=1S/C27H32O3/c1-19(16-21-12-8-5-9-13-21)25-22(15-14-20-10-6-4-7-11-20)26-23(17-28-2)24(18-29-3)27(25)30-26/h4-16,22-27H,17-18H2,1-3H3/b15-14+,19-16+/t22-,23+,24-,25+,26-,27-/m0/s1.
What are the key properties of (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane?
(1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 404.55 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5S,6S)-2,3-bis(methoxymethyl)-5-[(E)-2-phenylethenyl]-6-[(E)-1-phenylprop-1-en-2-yl]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 102493504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).