[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate

C19H26O12 — CID 124851501

IUPAC[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
SMILESCCC(=O)OC1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O12/c1-7-13(25)31-19-17(29-11(5)23)15(27-9(3)21)14(26-8(2)20)16(28-10(4)22)18(19)30-12(6)24/h14-19H,7H2,1-6H3/t14?,15-,16-,17-,18+,19?/m1/s1
InChIKeySLUXVJGCIKDABB-RBERTHECSA-N
MW446.41 g/mol
LogP-0.02
Rot. Bonds7

About [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate

[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate (PubChem CID 124851501) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate.

Molecular Properties

Compound Name[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
PubChem CID124851501
Molecular FormulaC19H26O12
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Name[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
SMILESCCC(=O)OC1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H26O12/c1-7-13(25)31-19-17(29-11(5)23)15(27-9(3)21)14(26-8(2)20)16(28-10(4)22)18(19)30-12(6)24/h14-19H,7H2,1-6H3/t14?,15-,16-,17-,18+,19?/m1/s1
InChIKeySLUXVJGCIKDABB-RBERTHECSA-N
XLogP-0.02
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate with MolForge

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Related Compounds

[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832
[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate
CID 10613997
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
(10-ethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl) propanoate
CID 70959578
[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate
CID 123416925
acetamide;cyclopentyl propanoate
CID 143322096
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
cyclohexyl propanoate;dihydrochloride
CID 172803130
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate?
The IUPAC name of [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate (CID 124851501) is [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate.
What is the SMILES notation for [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate?
The canonical SMILES for [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate is CCC(=O)OC1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate?
The InChIKey is SLUXVJGCIKDABB-RBERTHECSA-N. The full InChI is InChI=1S/C19H26O12/c1-7-13(25)31-19-17(29-11(5)23)15(27-9(3)21)14(26-8(2)20)16(28-10(4)22)18(19)30-12(6)24/h14-19H,7H2,1-6H3/t14?,15-,16-,17-,18+,19?/m1/s1.
What are the key properties of [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate?
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate has a molecular weight of 446.41 g/mol, XLogP of -0.02, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate is sourced from PubChem (CID 124851501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).