[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate

C26H40O8 — CID 162816900

IUPAC[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(OC2(C)CCC34C(C)CCC(C(C)C)C3C24)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H40O8/c1-13(2)18-9-8-14(3)26-11-10-25(7,23(26)20(18)26)34-24-22(33-17(6)29)21(32-16(5)28)19(12-30-24)31-15(4)27/h13-14,18-24H,8-12H2,1-7H3
InChIKeyMIHJCMUFHPSQQC-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.64
Rot. Bonds6

About [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate

[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate (PubChem CID 162816900) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate
PubChem CID162816900
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(OC2(C)CCC34C(C)CCC(C(C)C)C3C24)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H40O8/c1-13(2)18-9-8-14(3)26-11-10-25(7,23(26)20(18)26)34-24-22(33-17(6)29)21(32-16(5)28)19(12-30-24)31-15(4)27/h13-14,18-24H,8-12H2,1-7H3
InChIKeyMIHJCMUFHPSQQC-UHFFFAOYSA-N
XLogP3.64
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate (CID 162816900) is [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate is CC(=O)OC1COC(OC2(C)CCC34C(C)CCC(C(C)C)C3C24)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate?
The InChIKey is MIHJCMUFHPSQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c1-13(2)18-9-8-14(3)26-11-10-25(7,23(26)20(18)26)34-24-22(33-17(6)29)21(32-16(5)28)19(12-30-24)31-15(4)27/h13-14,18-24H,8-12H2,1-7H3.
What are the key properties of [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate has a molecular weight of 480.60 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]oxan-3-yl] acetate is sourced from PubChem (CID 162816900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).