[(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate

C23H34O6 — CID 58554969

IUPAC[(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate
SMILESCC[C@H]1OC(OC)(c2ccc(C(C)C)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C23H34O6/c1-9-20-15(5)21(27-16(6)24)22(28-17(7)25)23(26-8,29-20)19-11-10-18(13(2)3)12-14(19)4/h10-13,15,20-22H,9H2,1-8H3/t15-,20-,21+,22-,23?/m1/s1
InChIKeyGNVLNWADLNYXCD-WNRPZZMUSA-N
MW406.52 g/mol
LogP4.23
Rot. Bonds6

About [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate

[(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate (PubChem CID 58554969) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate
PubChem CID58554969
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate
SMILESCC[C@H]1OC(OC)(c2ccc(C(C)C)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C23H34O6/c1-9-20-15(5)21(27-16(6)24)22(28-17(7)25)23(26-8,29-20)19-11-10-18(13(2)3)12-14(19)4/h10-13,15,20-22H,9H2,1-8H3/t15-,20-,21+,22-,23?/m1/s1
InChIKeyGNVLNWADLNYXCD-WNRPZZMUSA-N
XLogP4.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate (CID 58554969) is [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate is CC[C@H]1OC(OC)(c2ccc(C(C)C)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate?
The InChIKey is GNVLNWADLNYXCD-WNRPZZMUSA-N. The full InChI is InChI=1S/C23H34O6/c1-9-20-15(5)21(27-16(6)24)22(28-17(7)25)23(26-8,29-20)19-11-10-18(13(2)3)12-14(19)4/h10-13,15,20-22H,9H2,1-8H3/t15-,20-,21+,22-,23?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate?
[(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate has a molecular weight of 406.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3-acetyloxy-6-ethyl-2-methoxy-5-methyl-2-(2-methyl-4-propan-2-ylphenyl)oxan-4-yl] acetate is sourced from PubChem (CID 58554969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).