(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane

C29H30O4 — CID 101055256

IUPAC(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
SMILESC=C[C@@H]1OC(=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H30O4/c1-3-26-28(31-20-24-15-9-5-10-16-24)29(32-21-25-17-11-6-12-18-25)27(22(2)33-26)30-19-23-13-7-4-8-14-23/h3-18,26-29H,1-2,19-21H2/t26-,27+,28-,29-/m0/s1
InChIKeyHCTSJTCBXKKFHX-CRNKYVSFSA-N
MW442.55 g/mol
LogP5.84
Rot. Bonds10

About (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane

(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 101055256) has the molecular formula C29H30O4 and a molecular weight of 442.55 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
PubChem CID101055256
Molecular FormulaC29H30O4
Molecular Weight442.55 g/mol
Exact Mass442.21
IUPAC Name(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
SMILESC=C[C@@H]1OC(=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H30O4/c1-3-26-28(31-20-24-15-9-5-10-16-24)29(32-21-25-17-11-6-12-18-25)27(22(2)33-26)30-19-23-13-7-4-8-14-23/h3-18,26-29H,1-2,19-21H2/t26-,27+,28-,29-/m0/s1
InChIKeyHCTSJTCBXKKFHX-CRNKYVSFSA-N
XLogP5.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R,6R)-2-methylidene-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxane
CID 135050696
(3R,4R,5R,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 100977031
(2S,3S,4S,5R)-5-ethenyl-3,4-bis(phenylmethoxy)oxolane-2-carbonitrile
CID 46187979
(2R,3S,4S,5R,6S)-2-ethenyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 14216835
(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane
CID 15331362
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,3R,4S,5S)-2-methoxy-4,5-bis(methoxymethoxy)-6-methylidene-3-phenylmethoxyoxane
CID 10247548
(2S,3R,4S,5S)-2-ethenyl-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 11465606
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane (CID 101055256) is (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane is C=C[C@@H]1OC(=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is HCTSJTCBXKKFHX-CRNKYVSFSA-N. The full InChI is InChI=1S/C29H30O4/c1-3-26-28(31-20-24-15-9-5-10-16-24)29(32-21-25-17-11-6-12-18-25)27(22(2)33-26)30-19-23-13-7-4-8-14-23/h3-18,26-29H,1-2,19-21H2/t26-,27+,28-,29-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 442.55 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 101055256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).