[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate

C30H36N2O12 — CID 11707114

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCNC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H36N2O12/c1-19(33)39-18-24-26(42-20(2)34)27(43-21(3)35)25(32-30(37)41-17-23-12-8-5-9-13-23)28(44-24)38-15-14-31-29(36)40-16-22-10-6-4-7-11-22/h4-13,24-28H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t24-,25-,26-,27-,28-/m1/s1
InChIKeyMQIHDTULLUWCBI-JQPIIJRMSA-N
MW616.62 g/mol
LogP2.38
Rot. Bonds13

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate (PubChem CID 11707114) has the molecular formula C30H36N2O12 and a molecular weight of 616.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate
PubChem CID11707114
Molecular FormulaC30H36N2O12
Molecular Weight616.62 g/mol
Exact Mass616.23
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCNC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H36N2O12/c1-19(33)39-18-24-26(42-20(2)34)27(43-21(3)35)25(32-30(37)41-17-23-12-8-5-9-13-23)28(44-24)38-15-14-31-29(36)40-16-22-10-6-4-7-11-22/h4-13,24-28H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t24-,25-,26-,27-,28-/m1/s1
InChIKeyMQIHDTULLUWCBI-JQPIIJRMSA-N
XLogP2.38
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate (CID 11707114) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCNC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is MQIHDTULLUWCBI-JQPIIJRMSA-N. The full InChI is InChI=1S/C30H36N2O12/c1-19(33)39-18-24-26(42-20(2)34)27(43-21(3)35)25(32-30(37)41-17-23-12-8-5-9-13-23)28(44-24)38-15-14-31-29(36)40-16-22-10-6-4-7-11-22/h4-13,24-28H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t24-,25-,26-,27-,28-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 616.62 g/mol, XLogP of 2.38, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11707114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).