(3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C34H42O4 — CID 134969243

IUPAC(3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCC(C)/C=C/[C@H](C)[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C34H42O4/c1-26(2)19-20-27(3)31-21-32(36-23-29-15-9-5-10-16-29)34(37-24-30-17-11-6-12-18-30)33(38-31)25-35-22-28-13-7-4-8-14-28/h4-20,26-27,31-34H,21-25H2,1-3H3/b20-19+/t27-,31+,32+,33?,34-/m0/s1
InChIKeyVCAZRSAGZYEUDD-QUKWOEQWSA-N
MW514.71 g/mol
LogP7.38
Rot. Bonds13

About (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

(3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 134969243) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID134969243
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name(3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCC(C)/C=C/[C@H](C)[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C34H42O4/c1-26(2)19-20-27(3)31-21-32(36-23-29-15-9-5-10-16-29)34(37-24-30-17-11-6-12-18-30)33(38-31)25-35-22-28-13-7-4-8-14-28/h4-20,26-27,31-34H,21-25H2,1-3H3/b20-19+/t27-,31+,32+,33?,34-/m0/s1
InChIKeyVCAZRSAGZYEUDD-QUKWOEQWSA-N
XLogP7.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.38
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

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
[(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-bromo-triphenyl-λ5-phosphane
CID 134978334
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane
CID 11511510
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide
CID 11320340

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 134969243) is (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is CC(C)/C=C/[C@H](C)[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O1.
What is the InChIKey of (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is VCAZRSAGZYEUDD-QUKWOEQWSA-N. The full InChI is InChI=1S/C34H42O4/c1-26(2)19-20-27(3)31-21-32(36-23-29-15-9-5-10-16-29)34(37-24-30-17-11-6-12-18-30)33(38-31)25-35-22-28-13-7-4-8-14-28/h4-20,26-27,31-34H,21-25H2,1-3H3/b20-19+/t27-,31+,32+,33?,34-/m0/s1.
What are the key properties of (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
(3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 514.71 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 134969243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).