methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate

C24H36O5 — CID 99569670

IUPACmethyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@H]4C[C@H](OC1)[C@@]32C)OCCO6
InChIInChI=1S/C24H36O5/c1-21-8-9-24(28-10-11-29-24)13-15(21)4-5-16-17-6-7-23(20(25)26-3)14-27-19(12-18(16)21)22(17,23)2/h15-19H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,21+,22-,23-/m1/s1
InChIKeyOCMAFRJQIMOTAX-QUYMRUIVSA-N
MW404.55 g/mol
LogP3.94
Rot. Bonds1

About methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate

methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate (PubChem CID 99569670) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate
PubChem CID99569670
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Namemethyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate
SMILESCOC(=O)[C@@]12CC[C@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@H]4C[C@H](OC1)[C@@]32C)OCCO6
InChIInChI=1S/C24H36O5/c1-21-8-9-24(28-10-11-29-24)13-15(21)4-5-16-17-6-7-23(20(25)26-3)14-27-19(12-18(16)21)22(17,23)2/h15-19H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,21+,22-,23-/m1/s1
InChIKeyOCMAFRJQIMOTAX-QUYMRUIVSA-N
XLogP3.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate with MolForge

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Related Compounds

(5S,8R,9R,10R,13R,14S,17S)-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-ol
CID 7052586
[(5S,8S,9R,10S,13S,14S,17S)-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] benzoate
CID 124905894
[(5S,8S,9R,10S,13S,14R,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] benzoate
CID 124867071
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(5'R,8'R,9'R,10'S,13'S,14'R,17'S)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 124916693
(E,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-one
CID 11797474
(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
CID 46850021
CID 46850021
6-(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-methylhexanoic acid
CID 170064986
(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
CID 71770098
(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

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate?
The IUPAC name of methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate (CID 99569670) is methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate.
What is the SMILES notation for methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate?
The canonical SMILES for methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate is COC(=O)[C@@]12CC[C@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@H]4C[C@H](OC1)[C@@]32C)OCCO6.
What is the InChIKey of methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate?
The InChIKey is OCMAFRJQIMOTAX-QUYMRUIVSA-N. The full InChI is InChI=1S/C24H36O5/c1-21-8-9-24(28-10-11-29-24)13-15(21)4-5-16-17-6-7-23(20(25)26-3)14-27-19(12-18(16)21)22(17,23)2/h15-19H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,21+,22-,23-/m1/s1.
What are the key properties of methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate?
methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,2'R,5'R,10'S,11'S,13'S,16'R,19'S)-10',19'-dimethylspiro[1,3-dioxolane-2,7'-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadecane]-16'-carboxylate is sourced from PubChem (CID 99569670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).