(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

C27H42O4 — CID 67767251

IUPAC(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2CO
InChIInChI=1S/C27H42O4/c1-16-9-11-27(30-15-16)21(14-28)24-22(31-27)12-20-18-8-7-17-6-4-5-10-25(17,2)19(18)13-23(29)26(20,24)3/h16-22,24,28H,4-15H2,1-3H3/t16?,17?,18-,19+,20+,21+,22+,24+,25+,26-,27-/m1/s1
InChIKeyKEUNAPLUHKWLHX-DSTAKKSLSA-N
MW430.63 g/mol
LogP4.97
Rot. Bonds1

About (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one (PubChem CID 67767251) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one.

Molecular Properties

Compound Name(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
PubChem CID67767251
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILESCC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2CO
InChIInChI=1S/C27H42O4/c1-16-9-11-27(30-15-16)21(14-28)24-22(31-27)12-20-18-8-7-17-6-4-5-10-25(17,2)19(18)13-23(29)26(20,24)3/h16-22,24,28H,4-15H2,1-3H3/t16?,17?,18-,19+,20+,21+,22+,24+,25+,26-,27-/m1/s1
InChIKeyKEUNAPLUHKWLHX-DSTAKKSLSA-N
XLogP4.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one with MolForge

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Related Compounds

(1S,2R,4R,5'R,6R,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933297
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105
(1S,2R,4R,5'S,6S,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933295
(5'R,7S,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 16728674
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 100966056
(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
CID 141048320
[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 44667315
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 162847489
(1R,2S,4S,5'S,6R,7S,8R,9S,10S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ol
CID 99600373
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R,19R)-16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione
CID 100956364
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
CID 5190301
16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 11968979

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?
The IUPAC name of (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one (CID 67767251) is (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one.
What is the SMILES notation for (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?
The canonical SMILES for (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2CO.
What is the InChIKey of (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?
The InChIKey is KEUNAPLUHKWLHX-DSTAKKSLSA-N. The full InChI is InChI=1S/C27H42O4/c1-16-9-11-27(30-15-16)21(14-28)24-22(31-27)12-20-18-8-7-17-6-4-5-10-25(17,2)19(18)13-23(29)26(20,24)3/h16-22,24,28H,4-15H2,1-3H3/t16?,17?,18-,19+,20+,21+,22+,24+,25+,26-,27-/m1/s1.
What are the key properties of (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?
(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one has a molecular weight of 430.63 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one is sourced from PubChem (CID 67767251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).