1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol

C23H38O3 — CID 167407598

IUPAC1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CCC[C@@H]4[C@H]3CC[C@]12C)OCCO5
InChIInChI=1S/C23H38O3/c1-15(24)20-7-8-21-19-6-5-16-14-23(25-12-13-26-23)10-3-4-17(16)18(19)9-11-22(20,21)2/h15-21,24H,3-14H2,1-2H3/t15?,16-,17+,18-,19-,20-,21+,22-/m1/s1
InChIKeyBKMYZUDOMATZNC-ABFPIDJISA-N
MW362.55 g/mol
LogP4.77
Rot. Bonds1

About 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol

1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol (PubChem CID 167407598) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol.

Molecular Properties

Compound Name1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol
PubChem CID167407598
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CCC[C@@H]4[C@H]3CC[C@]12C)OCCO5
InChIInChI=1S/C23H38O3/c1-15(24)20-7-8-21-19-6-5-16-14-23(25-12-13-26-23)10-3-4-17(16)18(19)9-11-22(20,21)2/h15-21,24H,3-14H2,1-2H3/t15?,16-,17+,18-,19-,20-,21+,22-/m1/s1
InChIKeyBKMYZUDOMATZNC-ABFPIDJISA-N
XLogP4.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol with MolForge

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Related Compounds

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CID 146659382
(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919804
(1S)-1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol;hydrochloride
CID 22823687
1-(5,17-dimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol;ethane
CID 155751474
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
(2S,3S,5S,8R,9R,10S,13R,14S,17R)-2,3,13-trimethyl-17-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118919808
(E,3R,6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylhept-4-en-3-ol
CID 10527284
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-3-phenylmethoxy-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 155350082
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178182832
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 162894448

Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol?
The IUPAC name of 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol (CID 167407598) is 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol.
What is the SMILES notation for 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol?
The canonical SMILES for 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol is CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CCC[C@@H]4[C@H]3CC[C@]12C)OCCO5.
What is the InChIKey of 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol?
The InChIKey is BKMYZUDOMATZNC-ABFPIDJISA-N. The full InChI is InChI=1S/C23H38O3/c1-15(24)20-7-8-21-19-6-5-16-14-23(25-12-13-26-23)10-3-4-17(16)18(19)9-11-22(20,21)2/h15-21,24H,3-14H2,1-2H3/t15?,16-,17+,18-,19-,20-,21+,22-/m1/s1.
What are the key properties of 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol?
1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol has a molecular weight of 362.55 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,2'S,8'R,11'R,12'S,15'S,16'S)-16'-methylspiro[1,3-dioxolane-2,6'-tetracyclo[9.7.0.02,8.012,16]octadecane]-15'-yl]ethanol is sourced from PubChem (CID 167407598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).