[5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate

C22H40O7 — CID 141234966

IUPAC[5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate
SMILESCC(=O)C(OC(=O)C(C)C)(OC(=O)C(C)C)C(C)(C)C(O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C22H40O7/c1-12(2)16(24)20(8,9)19(27)21(10,11)22(15(7)23,28-17(25)13(3)4)29-18(26)14(5)6/h12-14,16,19,24,27H,1-11H3
InChIKeySWBHNVOEPPWODP-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.10
Rot. Bonds10

About [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate

[5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate (PubChem CID 141234966) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate
PubChem CID141234966
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name[5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate
SMILESCC(=O)C(OC(=O)C(C)C)(OC(=O)C(C)C)C(C)(C)C(O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C22H40O7/c1-12(2)16(24)20(8,9)19(27)21(10,11)22(15(7)23,28-17(25)13(3)4)29-18(26)14(5)6/h12-14,16,19,24,27H,1-11H3
InChIKeySWBHNVOEPPWODP-UHFFFAOYSA-N
XLogP3.10
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate?
The IUPAC name of [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate (CID 141234966) is [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate?
The canonical SMILES for [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate is CC(=O)C(OC(=O)C(C)C)(OC(=O)C(C)C)C(C)(C)C(O)C(C)(C)C(O)C(C)C.
What is the InChIKey of [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate?
The InChIKey is SWBHNVOEPPWODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O7/c1-12(2)16(24)20(8,9)19(27)21(10,11)22(15(7)23,28-17(25)13(3)4)29-18(26)14(5)6/h12-14,16,19,24,27H,1-11H3.
What are the key properties of [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate?
[5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate has a molecular weight of 416.56 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-4,4,6,6,8-pentamethyl-3-(2-methylpropanoyloxy)-2-oxononan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 141234966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).