(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

C16H12O2 — CID 98556936

IUPAC(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
SMILESO=C1[C@@H]2[C@@H]3C(=O)[C@@]45[C@@H]6C=C[C@H]7C6C6[C@H]([C@@H]2[C@H]3[C@@H]64)[C@@]175
InChIInChI=1S/C16H12O2/c17-13-8-6-7-9(8)14(18)16-4-2-1-3-5(4)10(12(7)16)11(6)15(3,13)16/h1-12H/t3-,4+,5?,6-,7-,8-,9+,10?,11+,12+,15-,16-/m1/s1
InChIKeyBLOZHHHWCOYUBC-HRTDFSLZSA-N
MW236.27 g/mol
LogP0.92
Rot. Bonds

About (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

(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 (PubChem CID 98556936) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98556936
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name(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
SMILESO=C1[C@@H]2[C@@H]3C(=O)[C@@]45[C@@H]6C=C[C@H]7C6C6[C@H]([C@@H]2[C@H]3[C@@H]64)[C@@]175
InChIInChI=1S/C16H12O2/c17-13-8-6-7-9(8)14(18)16-4-2-1-3-5(4)10(12(7)16)11(6)15(3,13)16/h1-12H/t3-,4+,5?,6-,7-,8-,9+,10?,11+,12+,15-,16-/m1/s1
InChIKeyBLOZHHHWCOYUBC-HRTDFSLZSA-N
XLogP0.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one
CID 98556963
tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate
CID 117069471
(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
(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
(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
7,9-bis(trimethylsilyl)tetracyclo[4.3.0.02,9.05,7]non-3-en-8-one
CID 85424284
(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
(1R,2R,6S,7S)-4-propan-2-ylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 949855
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@@H]3C(=O)[C@@]45[C@@H]6C=C[C@H]7C6C6[C@H]([C@@H]2[C@H]3[C@@H]64)[C@@]175.
What is the InChIKey of (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?
The InChIKey is BLOZHHHWCOYUBC-HRTDFSLZSA-N. The full InChI is InChI=1S/C16H12O2/c17-13-8-6-7-9(8)14(18)16-4-2-1-3-5(4)10(12(7)16)11(6)15(3,13)16/h1-12H/t3-,4+,5?,6-,7-,8-,9+,10?,11+,12+,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 236.27 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98556936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).