[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate

C23H27NO12 — CID 72695980

IUPAC[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
SMILESCOC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27NO12/c1-10(25)33-19-17(14-6-7-15-16(8-14)32-9-31-15)18(24-23(29)30-5)20(34-11(2)26)22(36-13(4)28)21(19)35-12(3)27/h6-8,17-22H,9H2,1-5H3,(H,24,29)/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeySOVXMMXNLKDYNR-ZCPXKWAGSA-N
MW509.46 g/mol
LogP0.96
Rot. Bonds6

About [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate

[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate (PubChem CID 72695980) has the molecular formula C23H27NO12 and a molecular weight of 509.46 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
PubChem CID72695980
Molecular FormulaC23H27NO12
Molecular Weight509.46 g/mol
Exact Mass509.15
IUPAC Name[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
SMILESCOC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27NO12/c1-10(25)33-19-17(14-6-7-15-16(8-14)32-9-31-15)18(24-23(29)30-5)20(34-11(2)26)22(36-13(4)28)21(19)35-12(3)27/h6-8,17-22H,9H2,1-5H3,(H,24,29)/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeySOVXMMXNLKDYNR-ZCPXKWAGSA-N
XLogP0.96
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate
CID 11988726
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 71469343
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101
[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 56951274
[6-(1,3-benzodioxol-5-yl)-5-oxooxan-2-yl] acetate
CID 15054400
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
CID 100719993
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate?
The IUPAC name of [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate (CID 72695980) is [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate?
The canonical SMILES for [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate is COC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate?
The InChIKey is SOVXMMXNLKDYNR-ZCPXKWAGSA-N. The full InChI is InChI=1S/C23H27NO12/c1-10(25)33-19-17(14-6-7-15-16(8-14)32-9-31-15)18(24-23(29)30-5)20(34-11(2)26)22(36-13(4)28)21(19)35-12(3)27/h6-8,17-22H,9H2,1-5H3,(H,24,29)/t17-,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate?
[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate has a molecular weight of 509.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate is sourced from PubChem (CID 72695980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).