ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate

C14H24O7 — CID 134866358

IUPACethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
SMILESCCOC(=O)CCC1O[C@@H](OC)C(O)C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O7/c1-5-18-9(15)7-6-8-11-12(21-14(2,3)20-11)10(16)13(17-4)19-8/h8,10-13,16H,5-7H2,1-4H3/t8?,10?,11-,12?,13+/m0/s1
InChIKeyCHYXFNXPJHZMIQ-YSLUSRFGSA-N
MW304.34 g/mol
LogP0.58
Rot. Bonds5

About ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate

ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate (PubChem CID 134866358) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
PubChem CID134866358
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Nameethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
SMILESCCOC(=O)CCC1O[C@@H](OC)C(O)C2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O7/c1-5-18-9(15)7-6-8-11-12(21-14(2,3)20-11)10(16)13(17-4)19-8/h8,10-13,16H,5-7H2,1-4H3/t8?,10?,11-,12?,13+/m0/s1
InChIKeyCHYXFNXPJHZMIQ-YSLUSRFGSA-N
XLogP0.58
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate with MolForge

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Related Compounds

Daumone
CID 11471380
Sucrose Stearate
CID 66895039
Sucrose Palmitate
CID 21140494
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574
Sucrose, trilaurate
CID 44146249
Sucrose Tristearate
CID 46218595
Sucrose Myristate
CID 67196125
Sucrose Hexapalmitate
CID 75124253
6-Lauroyl ethyl glucoside
CID 11143640
Acetylated sucrose distearate
CID 71587451
octanoyl-beta-D-glucuronide
CID 127448

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The IUPAC name of ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate (CID 134866358) is ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate is CCOC(=O)CCC1O[C@@H](OC)C(O)C2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
The InChIKey is CHYXFNXPJHZMIQ-YSLUSRFGSA-N. The full InChI is InChI=1S/C14H24O7/c1-5-18-9(15)7-6-8-11-12(21-14(2,3)20-11)10(16)13(17-4)19-8/h8,10-13,16H,5-7H2,1-4H3/t8?,10?,11-,12?,13+/m0/s1.
What are the key properties of ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate?
ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate has a molecular weight of 304.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,6R)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate is sourced from PubChem (CID 134866358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).