(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol

C22H34O3 — CID 10926060

IUPAC(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H]1C=CCC[C@]1(C)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]21
InChIInChI=1S/C22H34O3/c1-20(2)24-18-15-7-5-6-11-21(15,3)14-10-12-22(4)13(8-9-16(22)23)17(14)19(18)25-20/h5,7,13-19,23H,6,8-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,21+,22-/m0/s1
InChIKeyVIKXZXXPDFSZHF-JXVAFLNBSA-N
MW346.51 g/mol
LogP4.30
Rot. Bonds

About (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol

(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol (PubChem CID 10926060) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol.

Molecular Properties

Compound Name(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol
PubChem CID10926060
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H]1C=CCC[C@]1(C)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]21
InChIInChI=1S/C22H34O3/c1-20(2)24-18-15-7-5-6-11-21(15,3)14-10-12-22(4)13(8-9-16(22)23)17(14)19(18)25-20/h5,7,13-19,23H,6,8-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,21+,22-/m0/s1
InChIKeyVIKXZXXPDFSZHF-JXVAFLNBSA-N
XLogP4.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol with MolForge

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Related Compounds

(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one;[(2R,6R,7S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-9-yl] diethyl phosphate;bis(tert-butyl-dimethyl-[[(2R,6R,12R,16S,17S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-yl]oxy]silane);(2R,6R,12R,16S,17S)-17-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-ene-9,17-dione;(2R,6R,12R,16S,17S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol
CID 161103733
(3S,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,7,17-pentol
CID 157107707
(3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 161039105
(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol
CID 91426759
(7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 125464427
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(1S,3aR,4S,5S,7aS)-4-bromo-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1,5-diol
CID 11334157
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(1R,2R,5'R,6R,7S,9S,12R,13S,16S,17R,18S,19R,21S,23S)-4,4,5',12,16,18-hexamethylspiro[3,5,20-trioxahexacyclo[11.10.0.02,6.07,12.016,23.017,21]tricosane-19,2'-oxane]-9-ol
CID 162392852
(3S,5R,7S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999577
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone
CID 160533938

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol?
The IUPAC name of (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol (CID 10926060) is (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol.
What is the SMILES notation for (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol?
The canonical SMILES for (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol is CC1(C)O[C@H]2[C@H](O1)[C@H]1C=CCC[C@]1(C)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]21.
What is the InChIKey of (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol?
The InChIKey is VIKXZXXPDFSZHF-JXVAFLNBSA-N. The full InChI is InChI=1S/C22H34O3/c1-20(2)24-18-15-7-5-6-11-21(15,3)14-10-12-22(4)13(8-9-16(22)23)17(14)19(18)25-20/h5,7,13-19,23H,6,8-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,21+,22-/m0/s1.
What are the key properties of (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol?
(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol has a molecular weight of 346.51 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol is sourced from PubChem (CID 10926060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).