[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate

C23H34O5 — CID 3529485

IUPAC[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(CO)C3CC3OC32C(C)O)C1
InChIInChI=1S/C23H34O5/c1-13(25)23-20(28-23)11-19-17-5-4-15-10-16(27-14(2)26)6-8-21(15,3)18(17)7-9-22(19,23)12-24/h4,13,16-20,24-25H,5-12H2,1-3H3
InChIKeyUJIIJIMVBLTJBV-UHFFFAOYSA-N
MW390.52 g/mol
LogP2.98
Rot. Bonds3

About [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate

[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (PubChem CID 3529485) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate.

Molecular Properties

Compound Name[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
PubChem CID3529485
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(CO)C3CC3OC32C(C)O)C1
InChIInChI=1S/C23H34O5/c1-13(25)23-20(28-23)11-19-17-5-4-15-10-16(27-14(2)26)6-8-21(15,3)18(17)7-9-22(19,23)12-24/h4,13,16-20,24-25H,5-12H2,1-3H3
InChIKeyUJIIJIMVBLTJBV-UHFFFAOYSA-N
XLogP2.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124900063
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11825914
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3R,8R,9R,10R,13R,14R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867666
[(1R,4R,6R,10R,13S,14R,17S)-9-acetyloxy-7,14-dimethyl-5,8-dioxahexacyclo[11.8.0.02,10.04,6.06,10.014,19]henicos-19-en-17-yl] acetate
CID 45033651
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599

Frequently Asked Questions

What is the IUPAC name of [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The IUPAC name of [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (CID 3529485) is [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate.
What is the SMILES notation for [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The canonical SMILES for [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(CO)C3CC3OC32C(C)O)C1.
What is the InChIKey of [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The InChIKey is UJIIJIMVBLTJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(25)23-20(28-23)11-19-17-5-4-15-10-16(27-14(2)26)6-8-21(15,3)18(17)7-9-22(19,23)12-24/h4,13,16-20,24-25H,5-12H2,1-3H3.
What are the key properties of [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
[6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-hydroxyethyl)-7-(hydroxymethyl)-11-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate is sourced from PubChem (CID 3529485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).