(2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane

C27H28O3 — CID 146166198

IUPAC(2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane
SMILESC=C1C[C@@H](c2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O3/c1-21-17-25(24-15-9-4-10-16-24)30-26(20-28-18-22-11-5-2-6-12-22)27(21)29-19-23-13-7-3-8-14-23/h2-16,25-27H,1,17-20H2/t25-,26+,27-/m0/s1
InChIKeyGBASVUOCAOMVNT-VJGNERBWSA-N
MW400.52 g/mol
LogP5.88
Rot. Bonds8

About (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane

(2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane (PubChem CID 146166198) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane
PubChem CID146166198
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane
SMILESC=C1C[C@@H](c2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O3/c1-21-17-25(24-15-9-4-10-16-24)30-26(20-28-18-22-11-5-2-6-12-22)27(21)29-19-23-13-7-3-8-14-23/h2-16,25-27H,1,17-20H2/t25-,26+,27-/m0/s1
InChIKeyGBASVUOCAOMVNT-VJGNERBWSA-N
XLogP5.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
CID 146166603
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-methoxy-3-methylidene-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 154734225
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955
(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11733269
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
(2S,4R,5R,6R)-3-methylidene-2-(oxiran-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25108433

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane (CID 146166198) is (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane is C=C1C[C@@H](c2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
The InChIKey is GBASVUOCAOMVNT-VJGNERBWSA-N. The full InChI is InChI=1S/C27H28O3/c1-21-17-25(24-15-9-4-10-16-24)30-26(20-28-18-22-11-5-2-6-12-22)27(21)29-19-23-13-7-3-8-14-23/h2-16,25-27H,1,17-20H2/t25-,26+,27-/m0/s1.
What are the key properties of (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane?
(2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane has a molecular weight of 400.52 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 146166198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).