7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C25H40O7 — CID 54440971

IUPAC7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCCC1C=C(C)C=CC(=O)C(C)CC(CC2OCCO2)C(O)C(C)C(O)CC(=O)OC1
InChIInChI=1S/C25H40O7/c1-5-6-19-11-16(2)7-8-21(26)17(3)12-20(13-24-30-9-10-31-24)25(29)18(4)22(27)14-23(28)32-15-19/h7-8,11,17-20,22,24-25,27,29H,5-6,9-10,12-15H2,1-4H3
InChIKeyWOBGMCIDZIPPSV-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.18
Rot. Bonds4

About 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 54440971) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID54440971
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCCC1C=C(C)C=CC(=O)C(C)CC(CC2OCCO2)C(O)C(C)C(O)CC(=O)OC1
InChIInChI=1S/C25H40O7/c1-5-6-19-11-16(2)7-8-21(26)17(3)12-20(13-24-30-9-10-31-24)25(29)18(4)22(27)14-23(28)32-15-19/h7-8,11,17-20,22,24-25,27,29H,5-6,9-10,12-15H2,1-4H3
InChIKeyWOBGMCIDZIPPSV-UHFFFAOYSA-N
XLogP3.18
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-(3,5-dihydroxy-6-methyl-4-oxooxan-2-yl)oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
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[5-acetyloxy-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-4-oxooxan-3-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 54440971) is 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCCC1C=C(C)C=CC(=O)C(C)CC(CC2OCCO2)C(O)C(C)C(O)CC(=O)OC1.
What is the InChIKey of 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is WOBGMCIDZIPPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O7/c1-5-6-19-11-16(2)7-8-21(26)17(3)12-20(13-24-30-9-10-31-24)25(29)18(4)22(27)14-23(28)32-15-19/h7-8,11,17-20,22,24-25,27,29H,5-6,9-10,12-15H2,1-4H3.
What are the key properties of 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 452.59 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxolan-2-ylmethyl)-4,6-dihydroxy-5,9,13-trimethyl-15-propyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 54440971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).