[(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate

C18H27NO9 — CID 10834880

IUPAC[(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(CO)=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO9/c1-9(21)25-14-12(8-20)7-13(19-17(24)28-18(4,5)6)15(26-10(2)22)16(14)27-11(3)23/h7,13-16,20H,8H2,1-6H3,(H,19,24)/t13-,14+,15-,16-/m0/s1
InChIKeyVVLCDEQSHTWSIA-FZKCQIBNSA-N
MW401.41 g/mol
LogP0.61
Rot. Bonds5

About [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate

[(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate (PubChem CID 10834880) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
PubChem CID10834880
Molecular FormulaC18H27NO9
Molecular Weight401.41 g/mol
Exact Mass401.17
IUPAC Name[(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(CO)=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO9/c1-9(21)25-14-12(8-20)7-13(19-17(24)28-18(4,5)6)15(26-10(2)22)16(14)27-11(3)23/h7,13-16,20H,8H2,1-6H3,(H,19,24)/t13-,14+,15-,16-/m0/s1
InChIKeyVVLCDEQSHTWSIA-FZKCQIBNSA-N
XLogP0.61
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate (CID 10834880) is [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(CO)=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The InChIKey is VVLCDEQSHTWSIA-FZKCQIBNSA-N. The full InChI is InChI=1S/C18H27NO9/c1-9(21)25-14-12(8-20)7-13(19-17(24)28-18(4,5)6)15(26-10(2)22)16(14)27-11(3)23/h7,13-16,20H,8H2,1-6H3,(H,19,24)/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
[(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate has a molecular weight of 401.41 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6S)-5,6-diacetyloxy-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10834880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).