(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one

C24H30O3 — CID 143903480

IUPAC(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
SMILESCOC1=CC2=CCC3C(=CC[C@@]4(C)C3C3CC3[C@@]43CCC(=O)O3)[C@@]2(C)CC1
InChIInChI=1S/C24H30O3/c1-22-9-6-15(26-3)12-14(22)4-5-16-18(22)7-10-23(2)21(16)17-13-19(17)24(23)11-8-20(25)27-24/h4,7,12,16-17,19,21H,5-6,8-11,13H2,1-3H3/t16?,17?,19?,21?,22-,23-,24-/m0/s1
InChIKeyOYBROBQHNZQNDV-UOGQDCQRSA-N
MW366.50 g/mol
LogP4.94
Rot. Bonds1

About (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one

(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one (PubChem CID 143903480) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one.

Molecular Properties

Compound Name(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
PubChem CID143903480
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
SMILESCOC1=CC2=CCC3C(=CC[C@@]4(C)C3C3CC3[C@@]43CCC(=O)O3)[C@@]2(C)CC1
InChIInChI=1S/C24H30O3/c1-22-9-6-15(26-3)12-14(22)4-5-16-18(22)7-10-23(2)21(16)17-13-19(17)24(23)11-8-20(25)27-24/h4,7,12,16-17,19,21H,5-6,8-11,13H2,1-3H3/t16?,17?,19?,21?,22-,23-,24-/m0/s1
InChIKeyOYBROBQHNZQNDV-UOGQDCQRSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one with MolForge

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Related Compounds

(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 13319641
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]
CID 142813084
(10R,13S)-3-methoxy-10,13-dimethyl-1,2,7,8,12,14-hexahydrocyclopenta[a]phenanthren-17-one
CID 58834217
ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 58834272
(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 175090216
(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
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one
CID 123872896
(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

Frequently Asked Questions

What is the IUPAC name of (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one?
The IUPAC name of (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one (CID 143903480) is (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one.
What is the SMILES notation for (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one?
The canonical SMILES for (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one is COC1=CC2=CCC3C(=CC[C@@]4(C)C3C3CC3[C@@]43CCC(=O)O3)[C@@]2(C)CC1.
What is the InChIKey of (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one?
The InChIKey is OYBROBQHNZQNDV-UOGQDCQRSA-N. The full InChI is InChI=1S/C24H30O3/c1-22-9-6-15(26-3)12-14(22)4-5-16-18(22)7-10-23(2)21(16)17-13-19(17)24(23)11-8-20(25)27-24/h4,7,12,16-17,19,21H,5-6,8-11,13H2,1-3H3/t16?,17?,19?,21?,22-,23-,24-/m0/s1.
What are the key properties of (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one?
(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one has a molecular weight of 366.50 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one is sourced from PubChem (CID 143903480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).