[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate

C38H40O12 — CID 44533255

IUPAC[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)OCC=C
InChIInChI=1S/C38H40O12/c1-5-23-43-35(39)48-31-30(47-34(42-4)33(50-37(41)45-25-7-3)32(31)49-36(40)44-24-6-2)26-46-38(27-17-11-8-12-18-27,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h5-22,30-34H,1-3,23-26H2,4H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyNNXACMZGVLZFMY-RUOAZZEASA-N
MW688.73 g/mol
LogP6.49
Rot. Bonds16

About [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate

[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate (PubChem CID 44533255) has the molecular formula C38H40O12 and a molecular weight of 688.73 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
PubChem CID44533255
Molecular FormulaC38H40O12
Molecular Weight688.73 g/mol
Exact Mass688.25
IUPAC Name[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)OCC=C
InChIInChI=1S/C38H40O12/c1-5-23-43-35(39)48-31-30(47-34(42-4)33(50-37(41)45-25-7-3)32(31)49-36(40)44-24-6-2)26-46-38(27-17-11-8-12-18-27,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h5-22,30-34H,1-3,23-26H2,4H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyNNXACMZGVLZFMY-RUOAZZEASA-N
XLogP6.49
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate (CID 44533255) is [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@@H](OC)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)OCC=C.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate?
The InChIKey is NNXACMZGVLZFMY-RUOAZZEASA-N. The full InChI is InChI=1S/C38H40O12/c1-5-23-43-35(39)48-31-30(47-34(42-4)33(50-37(41)45-25-7-3)32(31)49-36(40)44-24-6-2)26-46-38(27-17-11-8-12-18-27,28-19-13-9-14-20-28)29-21-15-10-16-22-29/h5-22,30-34H,1-3,23-26H2,4H3/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate?
[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate has a molecular weight of 688.73 g/mol, XLogP of 6.49, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate is sourced from PubChem (CID 44533255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).