(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol

C23H36O3 — CID 129044813

IUPAC(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
SMILESC=C1CCC2C3C4OC(C)(C)O[C@@H]4C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C23H36O3/c1-13-6-7-15-18-16(9-11-22(13,15)4)23(5)10-8-14(24)12-17(23)19-20(18)26-21(2,3)25-19/h14-20,24H,1,6-12H2,2-5H3/t14?,15?,16?,17?,18?,19-,20?,22?,23?/m1/s1
InChIKeyJBTKKLIVMXHACD-DVWFNRROSA-N
MW360.54 g/mol
LogP4.69
Rot. Bonds

About (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol

(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol (PubChem CID 129044813) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol.

Molecular Properties

Compound Name(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
PubChem CID129044813
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
SMILESC=C1CCC2C3C4OC(C)(C)O[C@@H]4C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C23H36O3/c1-13-6-7-15-18-16(9-11-22(13,15)4)23(5)10-8-14(24)12-17(23)19-20(18)26-21(2,3)25-19/h14-20,24H,1,6-12H2,2-5H3/t14?,15?,16?,17?,18?,19-,20?,22?,23?/m1/s1
InChIKeyJBTKKLIVMXHACD-DVWFNRROSA-N
XLogP4.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate
CID 58700679
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
acetic acid;(3S,6R,7R,10R,13S)-3-amino-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(3S,6R,7R,10R)-3-amino-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9S,12R,16S)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-amine;hydrochloride
CID 161132706
(3R,6R,7R,10R,13S,17Z)-3-chloro-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;(2R,6R,9R,12R,16S,17Z)-9-chloro-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 159988918
2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene
CID 123733947
[(1R,2R,6R,7S,9R,12R,13S,16S,17E,20S)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 11144198
(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,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 160533939
(2R,6R,9S,12R,16S,17Z)-9-azido-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane;(2R,6R,9R,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol;[(2R,6R,9R,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate;[(2R,6R,9S,12R,16S,17Z)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] methanesulfonate
CID 160959719
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677

Frequently Asked Questions

What is the IUPAC name of (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?
The IUPAC name of (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol (CID 129044813) is (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol.
What is the SMILES notation for (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?
The canonical SMILES for (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol is C=C1CCC2C3C4OC(C)(C)O[C@@H]4C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?
The InChIKey is JBTKKLIVMXHACD-DVWFNRROSA-N. The full InChI is InChI=1S/C23H36O3/c1-13-6-7-15-18-16(9-11-22(13,15)4)23(5)10-8-14(24)12-17(23)19-20(18)26-21(2,3)25-19/h14-20,24H,1,6-12H2,2-5H3/t14?,15?,16?,17?,18?,19-,20?,22?,23?/m1/s1.
What are the key properties of (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol?
(6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol has a molecular weight of 360.54 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol is sourced from PubChem (CID 129044813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).