2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate

C21H28O11-2 — CID 131749848

IUPAC2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](CC(=O)[O-])[C@@H](CC(=O)[O-])[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C21H30O11/c1-11(22)28-10-15(29-12(2)23)19-20-18(31-21(32-20)6-4-3-5-7-21)13(8-16(24)25)14(30-19)9-17(26)27/h13-15,18-20H,3-10H2,1-2H3,(H,24,25)(H,26,27)/p-2/t13-,14+,15-,18-,19+,20-/m1/s1
InChIKeyVWYZHVIWRFBYGH-BEYYYLICSA-L
MW456.44 g/mol
LogP-1.41
Rot. Bonds8

About 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate

2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate (PubChem CID 131749848) has the molecular formula C21H28O11-2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate.

Molecular Properties

Compound Name2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate
PubChem CID131749848
Molecular FormulaC21H28O11-2
Molecular Weight456.44 g/mol
Exact Mass456.16
IUPAC Name2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](CC(=O)[O-])[C@@H](CC(=O)[O-])[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C21H30O11/c1-11(22)28-10-15(29-12(2)23)19-20-18(31-21(32-20)6-4-3-5-7-21)13(8-16(24)25)14(30-19)9-17(26)27/h13-15,18-20H,3-10H2,1-2H3,(H,24,25)(H,26,27)/p-2/t13-,14+,15-,18-,19+,20-/m1/s1
InChIKeyVWYZHVIWRFBYGH-BEYYYLICSA-L
XLogP-1.41
TPSA160.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate with MolForge

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Related Compounds

Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791
Sucrose palmitate stearate
CID 129632516
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
CID 134864307
3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
CID 134866360

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate?
The IUPAC name of 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate (CID 131749848) is 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate.
What is the SMILES notation for 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate?
The canonical SMILES for 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@@H](CC(=O)[O-])[C@@H](CC(=O)[O-])[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate?
The InChIKey is VWYZHVIWRFBYGH-BEYYYLICSA-L. The full InChI is InChI=1S/C21H30O11/c1-11(22)28-10-15(29-12(2)23)19-20-18(31-21(32-20)6-4-3-5-7-21)13(8-16(24)25)14(30-19)9-17(26)27/h13-15,18-20H,3-10H2,1-2H3,(H,24,25)(H,26,27)/p-2/t13-,14+,15-,18-,19+,20-/m1/s1.
What are the key properties of 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate?
2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate has a molecular weight of 456.44 g/mol, XLogP of -1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6S,7R,7aR)-6-(carboxylatomethyl)-4-[(1R)-1,2-diacetyloxyethyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl]acetate is sourced from PubChem (CID 131749848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).