(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

C23H30O4 — CID 59612698

IUPAC(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
SMILESC[C@]12CCC3C4CCC(=O)C=C4[C@H](CO)CC3C1C1CC1[C@@]21CCC(=O)O1
InChIInChI=1S/C23H30O4/c1-22-6-4-15-14-3-2-13(25)9-16(14)12(11-24)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h9,12,14-15,17-19,21,24H,2-8,10-11H2,1H3/t12-,14?,15?,17?,18?,19?,21?,22-,23-/m0/s1
InChIKeyCGXAYJDPWPSYLD-GYCQOJBWSA-N
MW370.49 g/mol
LogP3.28
Rot. Bonds1

About (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

(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 (PubChem CID 59612698) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59612698
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(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
SMILESC[C@]12CCC3C4CCC(=O)C=C4[C@H](CO)CC3C1C1CC1[C@@]21CCC(=O)O1
InChIInChI=1S/C23H30O4/c1-22-6-4-15-14-3-2-13(25)9-16(14)12(11-24)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h9,12,14-15,17-19,21,24H,2-8,10-11H2,1H3/t12-,14?,15?,17?,18?,19?,21?,22-,23-/m0/s1
InChIKeyCGXAYJDPWPSYLD-GYCQOJBWSA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109805
(5S,7'S,18'S)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612712
(7E,15S)-7-hydroxyimino-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2'-one
CID 89172706
(5S,7'S,17'R)-17'-(hydroxymethyl)-14'-imino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 143827754
(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-(hydroxymethyl)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 71749144
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89223030
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
(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
(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
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC3C4CCC(=O)C=C4[C@H](CO)CC3C1C1CC1[C@@]21CCC(=O)O1.
What is the InChIKey of (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?
The InChIKey is CGXAYJDPWPSYLD-GYCQOJBWSA-N. The full InChI is InChI=1S/C23H30O4/c1-22-6-4-15-14-3-2-13(25)9-16(14)12(11-24)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)27-23/h9,12,14-15,17-19,21,24H,2-8,10-11H2,1H3/t12-,14?,15?,17?,18?,19?,21?,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.49 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59612698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).