(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C45H64O4 — CID 101055694

IUPAC(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCCCCCC/C=C1/C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C45H64O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-43(47-36-40-29-22-18-23-30-40)45(48-37-41-31-24-19-25-32-41)44(49-42)38-46-35-39-27-20-17-21-28-39/h17-25,27-33,43-45H,2-16,26,34-38H2,1H3/b42-33-/t43-,44-,45+/m1/s1
InChIKeyCFBJCINSYVJTNG-XYIAGUQTSA-N
MW669.00 g/mol
LogP12.31
Rot. Bonds26

About (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 101055694) has the molecular formula C45H64O4 and a molecular weight of 669.00 g/mol. Its IUPAC name is (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID101055694
Molecular FormulaC45H64O4
Molecular Weight669.00 g/mol
Exact Mass668.48
IUPAC Name(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCCCCCC/C=C1/C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C45H64O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-43(47-36-40-29-22-18-23-30-40)45(48-37-41-31-24-19-25-32-41)44(49-42)38-46-35-39-27-20-17-21-28-39/h17-25,27-33,43-45H,2-16,26,34-38H2,1H3/b42-33-/t43-,44-,45+/m1/s1
InChIKeyCFBJCINSYVJTNG-XYIAGUQTSA-N
XLogP12.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 101459333
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
4,5-bis(phenylmethoxy)-6-[(3-phenylmethoxyphenyl)methoxymethyl]oxan-2-one
CID 142349340
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 101055694) is (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is CCCCCCCCCCCCCCCCC/C=C1/C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is CFBJCINSYVJTNG-XYIAGUQTSA-N. The full InChI is InChI=1S/C45H64O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-43(47-36-40-29-22-18-23-30-40)45(48-37-41-31-24-19-25-32-41)44(49-42)38-46-35-39-27-20-17-21-28-39/h17-25,27-33,43-45H,2-16,26,34-38H2,1H3/b42-33-/t43-,44-,45+/m1/s1.
What are the key properties of (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 669.00 g/mol, XLogP of 12.31, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 101055694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).