(2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one

C22H30O2 — CID 70827910

IUPAC(2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
SMILESC[C@]12CCC3C(C4CC4C4=CC(=O)CC[C@@H]43)C1CC[C@@]21CCCO1
InChIInChI=1S/C22H30O2/c1-21-8-5-15-14-4-3-13(23)11-16(14)17-12-18(17)20(15)19(21)6-9-22(21)7-2-10-24-22/h11,14-15,17-20H,2-10,12H2,1H3/t14-,15?,17?,18?,19?,20?,21+,22+/m1/s1
InChIKeyJSXHPOPDBLVMCL-FAPDOSNVSA-N
MW326.48 g/mol
LogP4.53
Rot. Bonds

About (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one

(2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one (PubChem CID 70827910) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one.

Molecular Properties

Compound Name(2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
PubChem CID70827910
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
SMILESC[C@]12CCC3C(C4CC4C4=CC(=O)CC[C@@H]43)C1CC[C@@]21CCCO1
InChIInChI=1S/C22H30O2/c1-21-8-5-15-14-4-3-13(23)11-16(14)17-12-18(17)20(15)19(21)6-9-22(21)7-2-10-24-22/h11,14-15,17-20H,2-10,12H2,1H3/t14-,15?,17?,18?,19?,20?,21+,22+/m1/s1
InChIKeyJSXHPOPDBLVMCL-FAPDOSNVSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one with MolForge

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Related Compounds

(10'R,14'S)-14'-methylspiro[2H-furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
CID 143827673
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
(2S,7'S,11'R)-7',18'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 70801922
(7S)-13-ethyl-7-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 70992296
(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 90679210
(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 70625929
(6R,7S,8R,9S,13S,14S,17R)-17-ethynyl-6,17-dihydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 42613217
(1S,2R,4R,10R,11S,14S,15S,16S,18R,19S)-14,15-diethyl-7-oxohexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15-carbonitrile
CID 46235360
(8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 57171514
(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 88984992
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one
CID 45482911
(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115335

Frequently Asked Questions

What is the IUPAC name of (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one?
The IUPAC name of (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one (CID 70827910) is (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one.
What is the SMILES notation for (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one?
The canonical SMILES for (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one is C[C@]12CCC3C(C4CC4C4=CC(=O)CC[C@@H]43)C1CC[C@@]21CCCO1.
What is the InChIKey of (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one?
The InChIKey is JSXHPOPDBLVMCL-FAPDOSNVSA-N. The full InChI is InChI=1S/C22H30O2/c1-21-8-5-15-14-4-3-13(23)11-16(14)17-12-18(17)20(15)19(21)6-9-22(21)7-2-10-24-22/h11,14-15,17-20H,2-10,12H2,1H3/t14-,15?,17?,18?,19?,20?,21+,22+/m1/s1.
What are the key properties of (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one?
(2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one has a molecular weight of 326.48 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10'R,14'S)-14'-methylspiro[oxolane-2,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one is sourced from PubChem (CID 70827910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).