(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid

C30H32O7 — CID 14393012

IUPAC(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
SMILESC=CCO[C@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H32O7/c1-2-18-33-30-28(36-21-24-16-10-5-11-17-24)26(35-20-23-14-8-4-9-15-23)25(27(37-30)29(31)32)34-19-22-12-6-3-7-13-22/h2-17,25-28,30H,1,18-21H2,(H,31,32)/t25-,26-,27-,28+,30-/m0/s1
InChIKeyKEYKGQFUXDUOGY-UFEOFEBPSA-N
MW504.58 g/mol
LogP4.75
Rot. Bonds13

About (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid (PubChem CID 14393012) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
PubChem CID14393012
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
SMILESC=CCO[C@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C30H32O7/c1-2-18-33-30-28(36-21-24-16-10-5-11-17-24)26(35-20-23-14-8-4-9-15-23)25(27(37-30)29(31)32)34-19-22-12-6-3-7-13-22/h2-17,25-28,30H,1,18-21H2,(H,31,32)/t25-,26-,27-,28+,30-/m0/s1
InChIKeyKEYKGQFUXDUOGY-UFEOFEBPSA-N
XLogP4.75
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate
CID 132515137
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid (CID 14393012) is (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid is C=CCO[C@H]1O[C@H](C(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid?
The InChIKey is KEYKGQFUXDUOGY-UFEOFEBPSA-N. The full InChI is InChI=1S/C30H32O7/c1-2-18-33-30-28(36-21-24-16-10-5-11-17-24)26(35-20-23-14-8-4-9-15-23)25(27(37-30)29(31)32)34-19-22-12-6-3-7-13-22/h2-17,25-28,30H,1,18-21H2,(H,31,32)/t25-,26-,27-,28+,30-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid has a molecular weight of 504.58 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid is sourced from PubChem (CID 14393012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).