(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

C17H16O3 — CID 124784887

IUPAC(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
SMILESO=C1[C@H]2[C@H]3C4C5[C@@H](C=C[C@@H]52)[C@H]2C(=O)[C@H]5C(O)[C@@H]1[C@H]3[C@H]5[C@H]42
InChIInChI=1S/C17H16O3/c18-15-6-3-1-2-4-5(3)8-9(6)11-12-10(8)7(4)16(19)14(12)17(20)13(11)15/h1-14,17,20H/t3-,4+,5?,6-,7-,8?,9+,10+,11-,12-,13+,14-,17?/m1/s1
InChIKeyBUXVXPFIGQLURW-RKVJHJCLSA-N
MW268.31 g/mol
LogP0.53
Rot. Bonds

About (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

(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 (PubChem CID 124784887) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124784887
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(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
SMILESO=C1[C@H]2[C@H]3C4C5[C@@H](C=C[C@@H]52)[C@H]2C(=O)[C@H]5C(O)[C@@H]1[C@H]3[C@H]5[C@H]42
InChIInChI=1S/C17H16O3/c18-15-6-3-1-2-4-5(3)8-9(6)11-12-10(8)7(4)16(19)14(12)17(20)13(11)15/h1-14,17,20H/t3-,4+,5?,6-,7-,8?,9+,10+,11-,12-,13+,14-,17?/m1/s1
InChIKeyBUXVXPFIGQLURW-RKVJHJCLSA-N
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,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
12-hydroxyheptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecan-7-one
CID 10420787
(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
(1R,2S,11R,12S)-15-hydroxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 132516042

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@H]3C4C5[C@@H](C=C[C@@H]52)[C@H]2C(=O)[C@H]5C(O)[C@@H]1[C@H]3[C@H]5[C@H]42.
What is the InChIKey of (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?
The InChIKey is BUXVXPFIGQLURW-RKVJHJCLSA-N. The full InChI is InChI=1S/C17H16O3/c18-15-6-3-1-2-4-5(3)8-9(6)11-12-10(8)7(4)16(19)14(12)17(20)13(11)15/h1-14,17,20H/t3-,4+,5?,6-,7-,8?,9+,10+,11-,12-,13+,14-,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 268.31 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124784887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).