[4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate

C23H36O11S — CID 85277467

IUPAC[4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate
SMILESCCSC1OC(C)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C23H36O11S/c1-9-35-22-20-18(33-23(7,8)34-20)16(11(3)28-22)32-21-19(31-14(6)26)17(30-13(5)25)15(10(2)27-21)29-12(4)24/h10-11,15-22H,9H2,1-8H3
InChIKeyIPOCKBLLGMTPEA-UHFFFAOYSA-N
MW520.60 g/mol
LogP1.93
Rot. Bonds7

About [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate

[4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate (PubChem CID 85277467) has the molecular formula C23H36O11S and a molecular weight of 520.60 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate
PubChem CID85277467
Molecular FormulaC23H36O11S
Molecular Weight520.60 g/mol
Exact Mass520.20
IUPAC Name[4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate
SMILESCCSC1OC(C)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C23H36O11S/c1-9-35-22-20-18(33-23(7,8)34-20)16(11(3)28-22)32-21-19(31-14(6)26)17(30-13(5)25)15(10(2)27-21)29-12(4)24/h10-11,15-22H,9H2,1-8H3
InChIKeyIPOCKBLLGMTPEA-UHFFFAOYSA-N
XLogP1.93
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate (CID 85277467) is [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate is CCSC1OC(C)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2OC(C)(C)OC12.
What is the InChIKey of [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate?
The InChIKey is IPOCKBLLGMTPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O11S/c1-9-35-22-20-18(33-23(7,8)34-20)16(11(3)28-22)32-21-19(31-14(6)26)17(30-13(5)25)15(10(2)27-21)29-12(4)24/h10-11,15-22H,9H2,1-8H3.
What are the key properties of [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate?
[4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 520.60 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[(4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 85277467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).