(1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione

C17H16O2 — CID 98557481

IUPAC(1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
SMILESO=C1[C@@H]2[C@H]3C4C5[C@@H]2C=C[C@@H]5[C@@H]2C(=O)[C@@H]5C[C@@H]1[C@H]3[C@H]5[C@@H]42
InChIInChI=1S/C17H16O2/c18-16-6-3-7-10-9(6)14-11(16)4-1-2-5-8(4)13(14)15(10)12(5)17(7)19/h1-2,4-15H,3H2/t4-,5-,6+,7+,8?,9-,10-,11-,12-,13?,14-,15+/m0/s1
InChIKeyFIIMZXNTXTZKRQ-XMRGFNEUSA-N
MW252.31 g/mol
LogP1.56
Rot. Bonds

About (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione

(1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione (PubChem CID 98557481) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
PubChem CID98557481
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
SMILESO=C1[C@@H]2[C@H]3C4C5[C@@H]2C=C[C@@H]5[C@@H]2C(=O)[C@@H]5C[C@@H]1[C@H]3[C@H]5[C@@H]42
InChIInChI=1S/C17H16O2/c18-16-6-3-7-10-9(6)14-11(16)4-1-2-5-8(4)13(14)15(10)12(5)17(7)19/h1-2,4-15H,3H2/t4-,5-,6+,7+,8?,9-,10-,11-,12-,13?,14-,15+/m0/s1
InChIKeyFIIMZXNTXTZKRQ-XMRGFNEUSA-N
XLogP1.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.56
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,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione with MolForge

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Related Compounds

(1S,2S,3R,4R,5R,7S,9R,11R,12S,15R)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784970
(1S,2R,3S,4R,5S,7R,9S,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 98557480
(1S,2R,3R,4S,5R,7R,9S,11R,12S,15R)-8-hydroxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784887
(1S,2R,3S,4R,5R,7R,9S,11R,12S,15R)-8-hydroxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784888
(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 124536586
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653
hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
CID 130029183
(1R,2R,3S,5S,6R,9S,10R,13S,14S,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033386
(1R,2R,3S,5S,6R,9S,10R,13S,14R,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033385
(1R,2S,3S,4R,5R,7R,9R,11S,12S,15R)-8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124820228
8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 12574465
pentacyclo[7.5.0.02,8.03,12.05,11]tetradeca-6,13-dien-4-one
CID 102239353

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione?
The IUPAC name of (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione (CID 98557481) is (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione.
What is the SMILES notation for (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione?
The canonical SMILES for (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione is O=C1[C@@H]2[C@H]3C4C5[C@@H]2C=C[C@@H]5[C@@H]2C(=O)[C@@H]5C[C@@H]1[C@H]3[C@H]5[C@@H]42.
What is the InChIKey of (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione?
The InChIKey is FIIMZXNTXTZKRQ-XMRGFNEUSA-N. The full InChI is InChI=1S/C17H16O2/c18-16-6-3-7-10-9(6)14-11(16)4-1-2-5-8(4)13(14)15(10)12(5)17(7)19/h1-2,4-15H,3H2/t4-,5-,6+,7+,8?,9-,10-,11-,12-,13?,14-,15+/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione?
(1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione has a molecular weight of 252.31 g/mol, XLogP of 1.56, 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,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione is sourced from PubChem (CID 98557481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).