(1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol

C24H36O4 — CID 10362864

IUPAC(1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol
SMILESCC1(C)COC2(CC[C@]34C[C@]35[C@@H]3C[C@@]6(C)[C@H](CC[C@H]6[C@@H]5CC[C@@]4(O)C2)O3)OC1
InChIInChI=1S/C24H36O4/c1-19(2)13-26-23(27-14-19)9-8-21-11-24(21)16(6-7-22(21,25)12-23)15-4-5-17-20(15,3)10-18(24)28-17/h15-18,25H,4-14H2,1-3H3/t15-,16-,17-,18-,20+,21+,22+,24-/m0/s1
InChIKeyFIRURCHZVXVILX-XRQJIMCWSA-N
MW388.55 g/mol
LogP4.04
Rot. Bonds

About (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol

(1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol (PubChem CID 10362864) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol.

Molecular Properties

Compound Name(1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol
PubChem CID10362864
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol
SMILESCC1(C)COC2(CC[C@]34C[C@]35[C@@H]3C[C@@]6(C)[C@H](CC[C@H]6[C@@H]5CC[C@@]4(O)C2)O3)OC1
InChIInChI=1S/C24H36O4/c1-19(2)13-26-23(27-14-19)9-8-21-11-24(21)16(6-7-22(21,25)12-23)15-4-5-17-20(15,3)10-18(24)28-17/h15-18,25H,4-14H2,1-3H3/t15-,16-,17-,18-,20+,21+,22+,24-/m0/s1
InChIKeyFIRURCHZVXVILX-XRQJIMCWSA-N
XLogP4.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'R,11'S,12'S,15'S,16'S,19'R,24'S)-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-5',12',19',24'-tetrol
CID 70364867
(5'R,8'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 15231365
CID 11093016
CID 11093016
(1'S,6'R,9'S,10'S,13'S,14'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,4'-20,22-dioxaheptacyclo[14.10.1.01,6.09,27.010,14.017,25.019,23]heptacosa-17,19(23),24-triene]-6',13'-diol
CID 67783333
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 10992393
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-5',5',6,10,13-pentamethylspiro[1,2,4,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-one
CID 99576125
(1'S,11'S,15'S,16'S,19'R)-4'-ethynyl-19'-hydroxy-5,5,11'-trimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7-triene]-12'-one
CID 22842739
(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
CID 627019
(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 70376616
(3S)-3-ethyl-8,8-dimethyl-6,10-dioxaspiro[4.5]decane
CID 58990308
(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol
CID 121369488
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 59780402

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol?
The IUPAC name of (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol (CID 10362864) is (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol.
What is the SMILES notation for (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol?
The canonical SMILES for (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol is CC1(C)COC2(CC[C@]34C[C@]35[C@@H]3C[C@@]6(C)[C@H](CC[C@H]6[C@@H]5CC[C@@]4(O)C2)O3)OC1.
What is the InChIKey of (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol?
The InChIKey is FIRURCHZVXVILX-XRQJIMCWSA-N. The full InChI is InChI=1S/C24H36O4/c1-19(2)13-26-23(27-14-19)9-8-21-11-24(21)16(6-7-22(21,25)12-23)15-4-5-17-20(15,3)10-18(24)28-17/h15-18,25H,4-14H2,1-3H3/t15-,16-,17-,18-,20+,21+,22+,24-/m0/s1.
What are the key properties of (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol?
(1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol has a molecular weight of 388.55 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,4'S,9'R,12'S,13'S,16'S,17'R)-5,5,17'-trimethylspiro[1,3-dioxane-2,7'-19-oxahexacyclo[14.2.1.02,4.02,12.04,9.013,17]nonadecane]-9'-ol is sourced from PubChem (CID 10362864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).