(2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane

C29H30O4 — CID 24769812

IUPAC(2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
SMILESC=C[C@@]1(COCc2ccccc2)OC(=C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H30O4/c1-3-29(22-30-19-24-13-7-4-8-14-24)28(32-21-26-17-11-6-12-18-26)27(23(2)33-29)31-20-25-15-9-5-10-16-25/h3-18,27-28H,1-2,19-22H2/t27-,28+,29+/m1/s1
InChIKeyKAXDFNNEDSVWIT-ULNSLHSMSA-N
MW442.56 g/mol
LogP5.84
Rot. Bonds11

About (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane

(2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane (PubChem CID 24769812) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane.

Molecular Properties

Compound Name(2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
PubChem CID24769812
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name(2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
SMILESC=C[C@@]1(COCc2ccccc2)OC(=C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H30O4/c1-3-29(22-30-19-24-13-7-4-8-14-24)28(32-21-26-17-11-6-12-18-26)27(23(2)33-29)31-20-25-15-9-5-10-16-25/h3-18,27-28H,1-2,19-22H2/t27-,28+,29+/m1/s1
InChIKeyKAXDFNNEDSVWIT-ULNSLHSMSA-N
XLogP5.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane with MolForge

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Related Compounds

[(2S,3S)-3-ethenyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 11746143
(3aR,6S,6aR)-5-ethenyl-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 66892493
(2S,3R,4S,5S)-2-ethenyl-2-methoxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 11465606
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 88609007
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 101055256
(2R,3S,4S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2-(phenylmethoxymethyl)-3,4-dihydropyran
CID 54589661
(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 163784650
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane?
The IUPAC name of (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane (CID 24769812) is (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane.
What is the SMILES notation for (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane?
The canonical SMILES for (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane is C=C[C@@]1(COCc2ccccc2)OC(=C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane?
The InChIKey is KAXDFNNEDSVWIT-ULNSLHSMSA-N. The full InChI is InChI=1S/C29H30O4/c1-3-29(22-30-19-24-13-7-4-8-14-24)28(32-21-26-17-11-6-12-18-26)27(23(2)33-29)31-20-25-15-9-5-10-16-25/h3-18,27-28H,1-2,19-22H2/t27-,28+,29+/m1/s1.
What are the key properties of (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane?
(2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane has a molecular weight of 442.56 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-ethenyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane is sourced from PubChem (CID 24769812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).