(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione

C18H16O2 — CID 101237452

IUPAC(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@]25[C@H]4[C@H]3[C@]12[C@H]1C=C[C@@H]5[C@@H]2C[C@@H]21
InChIInChI=1S/C18H16O2/c19-15-11-7-4-8-12(11)16(20)18-10-2-1-9(5-3-6(5)10)17(15,18)13(7)14(8)18/h1-2,5-14H,3-4H2/t5-,6+,7+,8-,9-,10+,11+,12-,13-,14+,17+,18-
InChIKeyJCWJFHYVAOWQQZ-YJIUYNOYSA-N
MW264.32 g/mol
LogP1.70
Rot. Bonds

About (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione

(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione (PubChem CID 101237452) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione
PubChem CID101237452
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@]25[C@H]4[C@H]3[C@]12[C@H]1C=C[C@@H]5[C@@H]2C[C@@H]21
InChIInChI=1S/C18H16O2/c19-15-11-7-4-8-12(11)16(20)18-10-2-1-9(5-3-6(5)10)17(15,18)13(7)14(8)18/h1-2,5-14H,3-4H2/t5-,6+,7+,8-,9-,10+,11+,12-,13-,14+,17+,18-
InChIKeyJCWJFHYVAOWQQZ-YJIUYNOYSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione with MolForge

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Related Compounds

15-oxaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene-10,14,16,20-tetrone
CID 15921750
(1S,3R,4S,6S,7R,8S,9S,10R,13S,16R)-octacyclo[8.6.0.01,6.03,9.04,8.06,13.07,11.012,16]hexadec-14-ene-2,5-dione
CID 98556936
(1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiolane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
CID 10716575
(1'R,2'R,3'R,4'S,5'S,7'R,8'R,9'R,11'S,12'S,13'R,17'S)-15'-methylspiro[1,3-dithiane-2,20'-15-azaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
CID 10526422
ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate
CID 101122001
(1R,2R,4R,5S,6R,9S,10R,11R,12S,14S,15R,18S)-nonacyclo[9.7.1.16,9.01,14.02,10.04,14.05,10.05,12.015,18]icosa-7,16-diene-13,19-dione
CID 15968012
(1R,2S,4R,5S,6R,9S,10R,11R,12S,14S,15R,18S)-nonacyclo[9.7.1.16,9.01,14.02,10.04,14.05,10.05,12.015,18]icosa-7,16-diene-13,19-dione
CID 10469374
(1'S,2'R,3'S,4'R,5'R,7'S,8'R,9'S,11'S,12'R)-15'-phenylspiro[1,3-dithiane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
CID 177429811
(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one
CID 51356878
(1S,4R,7S,10R,11S,14R,15S,18R)-heptacyclo[8.4.4.14,7.111,14.01,10.03,8.015,18]icosa-3(8),5,12,16-tetraene-2,9-dione
CID 10379358
(1'R,2'S,3'R,4'S,5'S,7'R,8'R,9'R,11'R,12'S)-5,5-dimethyl-15'-phenylspiro[1,3-dioxane-2,20'-13,15,17-triazaoctacyclo[10.5.2.12,8.02,11.03,7.04,11.05,9.013,17]icos-18-ene]-10',14',16'-trione
CID 10600945
4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 142165560

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione?
The IUPAC name of (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione (CID 101237452) is (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione.
What is the SMILES notation for (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione?
The canonical SMILES for (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione is O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@]25[C@H]4[C@H]3[C@]12[C@H]1C=C[C@@H]5[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione?
The InChIKey is JCWJFHYVAOWQQZ-YJIUYNOYSA-N. The full InChI is InChI=1S/C18H16O2/c19-15-11-7-4-8-12(11)16(20)18-10-2-1-9(5-3-6(5)10)17(15,18)13(7)14(8)18/h1-2,5-14H,3-4H2/t5-,6+,7+,8-,9-,10+,11+,12-,13-,14+,17+,18-.
What are the key properties of (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione?
(1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione has a molecular weight of 264.32 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R,7S,8R,9S,11R,12R,13R,15S)-octacyclo[10.3.2.12,8.02,11.03,7.04,11.05,9.013,15]octadec-16-ene-10,18-dione is sourced from PubChem (CID 101237452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).