(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione

C16H16O2 — CID 100896530

IUPAC(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
SMILESO=C1C(=O)C2[C@@H]3C4C5[C@H](C1[C@H]4[C@H]1C[C@@H]31)[C@H]1C[C@H]1[C@@H]52
InChIInChI=1S/C16H16O2/c17-15-13-7-3-1-4(3)8-11(7)12-9(13)5-2-6(5)10(12)14(8)16(15)18/h3-14H,1-2H2/t3-,4+,5-,6+,7-,8-,9+,10-,11?,12?,13?,14?/m0/s1
InChIKeyKPZGVZVLGTZKGK-JXSVAQADSA-N
MW240.30 g/mol
LogP1.39
Rot. Bonds

About (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione

(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione (PubChem CID 100896530) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione.

Molecular Properties

Compound Name(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
PubChem CID100896530
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
SMILESO=C1C(=O)C2[C@@H]3C4C5[C@H](C1[C@H]4[C@H]1C[C@@H]31)[C@H]1C[C@H]1[C@@H]52
InChIInChI=1S/C16H16O2/c17-15-13-7-3-1-4(3)8-11(7)12-9(13)5-2-6(5)10(12)14(8)16(15)18/h3-14H,1-2H2/t3-,4+,5-,6+,7-,8-,9+,10-,11?,12?,13?,14?/m0/s1
InChIKeyKPZGVZVLGTZKGK-JXSVAQADSA-N
XLogP1.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione with MolForge

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Related Compounds

(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
(3R,7S)-tetracyclo[3.3.1.02,8.03,7]nonan-9-one
CID 100970015
pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
CID 14639363
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 129463355
(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845185
8,9-dimethyltetracyclo[4.3.0.02,4.03,7]non-8-ene
CID 102064735
(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one
CID 124785133
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524
(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one
CID 50908923

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione?
The IUPAC name of (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione (CID 100896530) is (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione.
What is the SMILES notation for (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione?
The canonical SMILES for (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione is O=C1C(=O)C2[C@@H]3C4C5[C@H](C1[C@H]4[C@H]1C[C@@H]31)[C@H]1C[C@H]1[C@@H]52.
What is the InChIKey of (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione?
The InChIKey is KPZGVZVLGTZKGK-JXSVAQADSA-N. The full InChI is InChI=1S/C16H16O2/c17-15-13-7-3-1-4(3)8-11(7)12-9(13)5-2-6(5)10(12)14(8)16(15)18/h3-14H,1-2H2/t3-,4+,5-,6+,7-,8-,9+,10-,11?,12?,13?,14?/m0/s1.
What are the key properties of (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione?
(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione has a molecular weight of 240.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione is sourced from PubChem (CID 100896530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).