[(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate

C20H34O8 — CID 58537525

IUPAC[(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(C)[C@@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@H]3OC(C)(C)OC23)[C@H]1O
InChIInChI=1S/C20H34O8/c1-8-13-14(22)17(16(11(4)23-13)25-12(5)21)26-19-18-15(9(2)10(3)24-19)27-20(6,7)28-18/h9-11,13-19,22H,8H2,1-7H3/t9-,10?,11?,13+,14-,15+,16+,17?,18?,19-/m0/s1
InChIKeyJMRNKBAPCUUFLJ-ZNZJNJPXSA-N
MW402.48 g/mol
LogP1.76
Rot. Bonds4

About [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate

[(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 58537525) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID58537525
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name[(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(C)[C@@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@H]3OC(C)(C)OC23)[C@H]1O
InChIInChI=1S/C20H34O8/c1-8-13-14(22)17(16(11(4)23-13)25-12(5)21)26-19-18-15(9(2)10(3)24-19)27-20(6,7)28-18/h9-11,13-19,22H,8H2,1-7H3/t9-,10?,11?,13+,14-,15+,16+,17?,18?,19-/m0/s1
InChIKeyJMRNKBAPCUUFLJ-ZNZJNJPXSA-N
XLogP1.76
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate (CID 58537525) is [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate is CC[C@H]1OC(C)[C@@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@H]3OC(C)(C)OC23)[C@H]1O.
What is the InChIKey of [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is JMRNKBAPCUUFLJ-ZNZJNJPXSA-N. The full InChI is InChI=1S/C20H34O8/c1-8-13-14(22)17(16(11(4)23-13)25-12(5)21)26-19-18-15(9(2)10(3)24-19)27-20(6,7)28-18/h9-11,13-19,22H,8H2,1-7H3/t9-,10?,11?,13+,14-,15+,16+,17?,18?,19-/m0/s1.
What are the key properties of [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate?
[(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 402.48 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-4-[[(4S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethyl-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 58537525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).