[(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate

C19H29NO9 — CID 140500785

IUPAC[(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC(CNC(=O)C2CCCC2)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H29NO9/c1-10(21)26-15-14(9-20-18(24)13-7-5-6-8-13)29-19(25-4)17(28-12(3)23)16(15)27-11(2)22/h13-17,19H,5-9H2,1-4H3,(H,20,24)/t14?,15-,16?,17+,19+/m1/s1
InChIKeyGISIGXSJHLPGNA-DUAXXBJTSA-N
MW415.44 g/mol
LogP0.46
Rot. Bonds7

About [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate

[(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate (PubChem CID 140500785) has the molecular formula C19H29NO9 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate
PubChem CID140500785
Molecular FormulaC19H29NO9
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name[(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC(CNC(=O)C2CCCC2)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H29NO9/c1-10(21)26-15-14(9-20-18(24)13-7-5-6-8-13)29-19(25-4)17(28-12(3)23)16(15)27-11(2)22/h13-17,19H,5-9H2,1-4H3,(H,20,24)/t14?,15-,16?,17+,19+/m1/s1
InChIKeyGISIGXSJHLPGNA-DUAXXBJTSA-N
XLogP0.46
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962
[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate
CID 172734488
[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate
CID 11001264
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate (CID 140500785) is [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate is CO[C@H]1OC(CNC(=O)C2CCCC2)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate?
The InChIKey is GISIGXSJHLPGNA-DUAXXBJTSA-N. The full InChI is InChI=1S/C19H29NO9/c1-10(21)26-15-14(9-20-18(24)13-7-5-6-8-13)29-19(25-4)17(28-12(3)23)16(15)27-11(2)22/h13-17,19H,5-9H2,1-4H3,(H,20,24)/t14?,15-,16?,17+,19+/m1/s1.
What are the key properties of [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate?
[(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate has a molecular weight of 415.44 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 140500785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).