5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol

C26H40O3 — CID 145396654

IUPAC5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
SMILESCC1CCC2(CC3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC34C)O2)OC1
InChIInChI=1S/C26H40O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h4,16,18-23,27H,5-15H2,1-3H3
InChIKeyWQYOXOHVPGTBHW-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.47
Rot. Bonds

About 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol

5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol (PubChem CID 145396654) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol.

Molecular Properties

Compound Name5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
PubChem CID145396654
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
SMILESCC1CCC2(CC3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC34C)O2)OC1
InChIInChI=1S/C26H40O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h4,16,18-23,27H,5-15H2,1-3H3
InChIKeyWQYOXOHVPGTBHW-UHFFFAOYSA-N
XLogP5.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.47
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

(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920
(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
methyl-[6-[[(1S,2S,4S,5'R,6R,8R,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxycarbonylamino]hexoxy]phosphinic acid;nonadecakis(yttrium)
CID 158029468
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(1S,2R,4R,5'R,6R,7S,8R,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857928
(1S,2S,4S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 126961509
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 99565786
(9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 5321385
(1S,2R,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
CID 162857934
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol;hydrochloride
CID 23615965
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-diol
CID 3083608

Frequently Asked Questions

What is the IUPAC name of 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol?
The IUPAC name of 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol (CID 145396654) is 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol.
What is the SMILES notation for 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol?
The canonical SMILES for 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol is CC1CCC2(CC3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC34C)O2)OC1.
What is the InChIKey of 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol?
The InChIKey is WQYOXOHVPGTBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h4,16,18-23,27H,5-15H2,1-3H3.
What are the key properties of 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol?
5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol has a molecular weight of 400.60 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol is sourced from PubChem (CID 145396654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).