(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol

C24H40O2 — CID 58469596

IUPAC(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol
SMILESCC1COC2C[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2C1C
InChIInChI=1S/C24H40O2/c1-14-13-26-21-12-20-18-6-5-16-11-17(25)7-9-23(16,3)19(18)8-10-24(20,4)22(21)15(14)2/h14-22,25H,5-13H2,1-4H3/t14?,15?,16?,17-,18+,19-,20-,21?,22?,23-,24-/m0/s1
InChIKeyBWFDHTOIEFKLHD-OBCNFJCISA-N
MW360.58 g/mol
LogP5.29
Rot. Bonds

About (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol

(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol (PubChem CID 58469596) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol.

Molecular Properties

Compound Name(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol
PubChem CID58469596
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol
SMILESCC1COC2C[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2C1C
InChIInChI=1S/C24H40O2/c1-14-13-26-21-12-20-18-6-5-16-11-17(25)7-9-23(16,3)19(18)8-10-24(20,4)22(21)15(14)2/h14-22,25H,5-13H2,1-4H3/t14?,15?,16?,17-,18+,19-,20-,21?,22?,23-,24-/m0/s1
InChIKeyBWFDHTOIEFKLHD-OBCNFJCISA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol with MolForge

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Related Compounds

(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
CID 16753309
16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 3994900
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10881337
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330
(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 24944379
(5'R,6R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162674169
(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 9349501
(1R,2S,4R,5'S,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 99564848
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162922801
(7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 58361943
(5'R,6R,7S,9S,13S,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 10223671

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol?
The IUPAC name of (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol (CID 58469596) is (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol.
What is the SMILES notation for (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol?
The canonical SMILES for (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol is CC1COC2C[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2C1C.
What is the InChIKey of (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol?
The InChIKey is BWFDHTOIEFKLHD-OBCNFJCISA-N. The full InChI is InChI=1S/C24H40O2/c1-14-13-26-21-12-20-18-6-5-16-11-17(25)7-9-23(16,3)19(18)8-10-24(20,4)22(21)15(14)2/h14-22,25H,5-13H2,1-4H3/t14?,15?,16?,17-,18+,19-,20-,21?,22?,23-,24-/m0/s1.
What are the key properties of (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol?
(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol has a molecular weight of 360.58 g/mol, XLogP of 5.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol is sourced from PubChem (CID 58469596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).