(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione

C18H20O7 — CID 101244023

IUPAC(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
SMILESCC(O)[C@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13
InChIInChI=1S/C18H20O7/c1-6(19)12-18-8(4-9(20)23-12)16(2)5-7-13(22-7)17(3)11(16)10(14(18)25-18)24-15(17)21/h4,6-7,10-14,19H,5H2,1-3H3/t6?,7-,10-,11+,12+,13-,14+,16+,17+,18+/m0/s1
InChIKeyVEMLLYURLWGAJH-QTBNUXHBSA-N
MW348.35 g/mol
LogP0.10
Rot. Bonds1

About (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione

(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione (PubChem CID 101244023) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione.

Molecular Properties

Compound Name(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
PubChem CID101244023
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
SMILESCC(O)[C@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13
InChIInChI=1S/C18H20O7/c1-6(19)12-18-8(4-9(20)23-12)16(2)5-7-13(22-7)17(3)11(16)10(14(18)25-18)24-15(17)21/h4,6-7,10-14,19H,5H2,1-3H3/t6?,7-,10-,11+,12+,13-,14+,16+,17+,18+/m0/s1
InChIKeyVEMLLYURLWGAJH-QTBNUXHBSA-N
XLogP0.10
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione with MolForge

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Related Compounds

(1S,4S,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
CID 118701305
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-5-(1-hydroxypropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101285181
(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate
CID 102194128
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 162934717
(2R,4S,5R,10S,11R,13S,14R,15R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 146028639
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101289526
(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101470114
(1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione
CID 44613658
(1S,12R,13S)-13-hydroxy-6-(1-hydroxypropan-2-yl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
CID 122504229
1-(3,3-dimethyloxiran-2-yl)ethanol
CID 10920486

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione?
The IUPAC name of (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione (CID 101244023) is (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione.
What is the SMILES notation for (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione?
The canonical SMILES for (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione is CC(O)[C@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13.
What is the InChIKey of (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione?
The InChIKey is VEMLLYURLWGAJH-QTBNUXHBSA-N. The full InChI is InChI=1S/C18H20O7/c1-6(19)12-18-8(4-9(20)23-12)16(2)5-7-13(22-7)17(3)11(16)10(14(18)25-18)24-15(17)21/h4,6-7,10-14,19H,5H2,1-3H3/t6?,7-,10-,11+,12+,13-,14+,16+,17+,18+/m0/s1.
What are the key properties of (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione?
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione has a molecular weight of 348.35 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione is sourced from PubChem (CID 101244023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).