(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione

C23H28O4 — CID 59067657

IUPAC(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC3O[C@]312
InChIInChI=1S/C23H28O4/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(8-5-18(25)27-22)21(15,2)11-17-23(19,20)26-17/h9,13-15,17,19H,3-8,10-11H2,1-2H3/t13-,14+,15+,17?,19+,20+,21+,22-,23-/m1/s1
InChIKeyUWFDIJQQSOMPGY-BFLWICIESA-N
MW368.47 g/mol
LogP3.58
Rot. Bonds

About (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione

(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione (PubChem CID 59067657) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
PubChem CID59067657
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC3O[C@]312
InChIInChI=1S/C23H28O4/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(8-5-18(25)27-22)21(15,2)11-17-23(19,20)26-17/h9,13-15,17,19H,3-8,10-11H2,1-2H3/t13-,14+,15+,17?,19+,20+,21+,22-,23-/m1/s1
InChIKeyUWFDIJQQSOMPGY-BFLWICIESA-N
XLogP3.58
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione with MolForge

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Related Compounds

(1R,2S,11S,15R,18S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6-diene-15,5'-oxolane]-2',5-dione
CID 59896837
[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate
CID 10291798
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
(2S,14R,15S,17S)-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 22833809
potassium;3-[(1R,2S,8R,10S,11S,12S,15R,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoic acid;sulfane
CID 169424730
(1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-9-(2-oxoacetyl)spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione;rubidium(1+)
CID 59769803
(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
methyl 3-[(1R,2S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoate;sulfane
CID 169431014

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione?
The IUPAC name of (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione (CID 59067657) is (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione.
What is the SMILES notation for (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione?
The canonical SMILES for (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione is C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC3O[C@]312.
What is the InChIKey of (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione?
The InChIKey is UWFDIJQQSOMPGY-BFLWICIESA-N. The full InChI is InChI=1S/C23H28O4/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(8-5-18(25)27-22)21(15,2)11-17-23(19,20)26-17/h9,13-15,17,19H,3-8,10-11H2,1-2H3/t13-,14+,15+,17?,19+,20+,21+,22-,23-/m1/s1.
What are the key properties of (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione?
(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione has a molecular weight of 368.47 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione is sourced from PubChem (CID 59067657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).