(4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione

C23H28O3 — CID 91608795

IUPAC(4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione
SMILESC[C@]12CCC3C4=C(CC(=O)CC4)[C@H]4CC4C3C1C1CC1[C@@]21CCC(=O)O1
InChIInChI=1S/C23H28O3/c1-22-6-4-13-12-3-2-11(24)8-14(12)15-9-16(15)20(13)21(22)17-10-18(17)23(22)7-5-19(25)26-23/h13,15-18,20-21H,2-10H2,1H3/t13?,15-,16?,17?,18?,20?,21?,22+,23+/m1/s1
InChIKeyFMIACKLLUVXELL-IEDZXROYSA-N
MW352.47 g/mol
LogP4.06
Rot. Bonds

About (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione

(4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione (PubChem CID 91608795) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione.

Molecular Properties

Compound Name(4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione
PubChem CID91608795
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione
SMILESC[C@]12CCC3C4=C(CC(=O)CC4)[C@H]4CC4C3C1C1CC1[C@@]21CCC(=O)O1
InChIInChI=1S/C23H28O3/c1-22-6-4-13-12-3-2-11(24)8-14(12)15-9-16(15)20(13)21(22)17-10-18(17)23(22)7-5-19(25)26-23/h13,15-18,20-21H,2-10H2,1H3/t13?,15-,16?,17?,18?,20?,21?,22+,23+/m1/s1
InChIKeyFMIACKLLUVXELL-IEDZXROYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione with MolForge

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Related Compounds

(14S,15S)-14-ethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione
CID 90853311
(1R,2R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-ene-15,5'-oxolane]-2',7-dione
CID 91145991
(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
(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
CID 160790886
CID 160790886
(1R,2R,4R,5R,7S,10R,11R,14S,15S,16S,18S,19R)-5,7-dihydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2'-one
CID 139025212
(5R,10R,14S)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione
CID 15986037
(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
[(2S,7'S)-7'-methyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-17'-yl]methyl 4-methylbenzenesulfonate
CID 90827234

Frequently Asked Questions

What is the IUPAC name of (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione?
The IUPAC name of (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione (CID 91608795) is (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione.
What is the SMILES notation for (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione?
The canonical SMILES for (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione is C[C@]12CCC3C4=C(CC(=O)CC4)[C@H]4CC4C3C1C1CC1[C@@]21CCC(=O)O1.
What is the InChIKey of (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione?
The InChIKey is FMIACKLLUVXELL-IEDZXROYSA-N. The full InChI is InChI=1S/C23H28O3/c1-22-6-4-13-12-3-2-11(24)8-14(12)15-9-16(15)20(13)21(22)17-10-18(17)23(22)7-5-19(25)26-23/h13,15-18,20-21H,2-10H2,1H3/t13?,15-,16?,17?,18?,20?,21?,22+,23+/m1/s1.
What are the key properties of (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione?
(4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione has a molecular weight of 352.47 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,14S,15S)-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5(10)-ene-15,5'-oxolane]-2',7-dione is sourced from PubChem (CID 91608795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).