(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C19H22O7 — CID 122695870

IUPAC(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESC[C@]12CCC3=C(COC3=O)[C@@H]1C[C@@H]1O[C@@]13[C@H](O)[C@@]1(CCO)O[C@H]1[C@@H]1O[C@@]132
InChIInChI=1S/C19H22O7/c1-16-3-2-8-9(7-23-14(8)21)10(16)6-11-18(24-11)15(22)17(4-5-20)12(25-17)13-19(16,18)26-13/h10-13,15,20,22H,2-7H2,1H3/t10-,11-,12-,13-,15+,16-,17-,18+,19+/m0/s1
InChIKeyBIOXXUACYDACSZ-AFTYLFDZSA-N
MW362.38 g/mol
LogP-0.17
Rot. Bonds2

About (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 122695870) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID122695870
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESC[C@]12CCC3=C(COC3=O)[C@@H]1C[C@@H]1O[C@@]13[C@H](O)[C@@]1(CCO)O[C@H]1[C@@H]1O[C@@]132
InChIInChI=1S/C19H22O7/c1-16-3-2-8-9(7-23-14(8)21)10(16)6-11-18(24-11)15(22)17(4-5-20)12(25-17)13-19(16,18)26-13/h10-13,15,20,22H,2-7H2,1H3/t10-,11-,12-,13-,15+,16-,17-,18+,19+/m0/s1
InChIKeyBIOXXUACYDACSZ-AFTYLFDZSA-N
XLogP-0.17
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 122695870) is (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is C[C@]12CCC3=C(COC3=O)[C@@H]1C[C@@H]1O[C@@]13[C@H](O)[C@@]1(CCO)O[C@H]1[C@@H]1O[C@@]132.
What is the InChIKey of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is BIOXXUACYDACSZ-AFTYLFDZSA-N. The full InChI is InChI=1S/C19H22O7/c1-16-3-2-8-9(7-23-14(8)21)10(16)6-11-18(24-11)15(22)17(4-5-20)12(25-17)13-19(16,18)26-13/h10-13,15,20,22H,2-7H2,1H3/t10-,11-,12-,13-,15+,16-,17-,18+,19+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 362.38 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 122695870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).