[(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium

C23H32O3+2 — CID 148565268

IUPAC[(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC[C@]2(O1)[C@H]1C[C@H]1[C@H]1[C@@H]3C=CC4=CC([OH2+])CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C23H30O3/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)20(15)16-12-18(16)23(22)10-7-19(25)26-23/h3-4,11,14-18,20,24H,5-10,12H2,1-2H3/p+2/t14?,15-,16-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyMVULRXFQZCWJPD-CZPMYAALSA-P
MW356.51 g/mol
LogP3.73
Rot. Bonds

About [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium

[(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium (PubChem CID 148565268) has the molecular formula C23H32O3+2 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium.

Molecular Properties

Compound Name[(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium
PubChem CID148565268
Molecular FormulaC23H32O3+2
Molecular Weight356.51 g/mol
Exact Mass356.23
IUPAC Name[(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC[C@]2(O1)[C@H]1C[C@H]1[C@H]1[C@@H]3C=CC4=CC([OH2+])CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C23H30O3/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)20(15)16-12-18(16)23(22)10-7-19(25)26-23/h3-4,11,14-18,20,24H,5-10,12H2,1-2H3/p+2/t14?,15-,16-,17+,18+,20-,21+,22+,23+/m1/s1
InChIKeyMVULRXFQZCWJPD-CZPMYAALSA-P
XLogP3.73
TPSA53.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium with MolForge

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Related Compounds

(5S,7'S)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 71120020
(1'R,5S,7'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 51012228
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417
(3R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 99565966
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3,3-dihydroxypropyl)-6-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
CID 69351296
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
(3S,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7078183
(1R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 59779299
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143842889
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium?
The IUPAC name of [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium (CID 148565268) is [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium.
What is the SMILES notation for [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium?
The canonical SMILES for [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium is [H]/[O+]=C1\CC[C@]2(O1)[C@H]1C[C@H]1[C@H]1[C@@H]3C=CC4=CC([OH2+])CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium?
The InChIKey is MVULRXFQZCWJPD-CZPMYAALSA-P. The full InChI is InChI=1S/C23H30O3/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)20(15)16-12-18(16)23(22)10-7-19(25)26-23/h3-4,11,14-18,20,24H,5-10,12H2,1-2H3/p+2/t14?,15-,16-,17+,18+,20-,21+,22+,23+/m1/s1.
What are the key properties of [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium?
[(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium has a molecular weight of 356.51 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R)-7',11'-dimethyl-14'-oxoniospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2-ylidene]oxidanium is sourced from PubChem (CID 148565268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).