(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

C20H16O2 — CID 10379358

IUPAC(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
SMILESO=C1C2=C(C(=O)[C@]34[C@H]5C=C[C@H](C5)[C@]13[C@@H]1C=C[C@@H]14)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H16O2/c21-17-15-9-1-2-10(7-9)16(15)18(22)20-12-4-3-11(8-12)19(17,20)13-5-6-14(13)20/h1-6,9-14H,7-8H2/t9-,10+,11-,12+,13-,14+,19+,20-
InChIKeyVLTTZAJFNUCOJI-YBKMULGOSA-N
MW288.35 g/mol
LogP2.64
Rot. Bonds

About (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

(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 (PubChem CID 10379358) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10379358
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name(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
SMILESO=C1C2=C(C(=O)[C@]34[C@H]5C=C[C@H](C5)[C@]13[C@@H]1C=C[C@@H]14)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H16O2/c21-17-15-9-1-2-10(7-9)16(15)18(22)20-12-4-3-11(8-12)19(17,20)13-5-6-14(13)20/h1-6,9-14H,7-8H2/t9-,10+,11-,12+,13-,14+,19+,20-
InChIKeyVLTTZAJFNUCOJI-YBKMULGOSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
tricyclo[5.2.1.02,6]deca-2(6),4,8-trien-3-one
CID 86169630
tricyclo[10.2.1.02,11]pentadeca-2(11),13-dien-3-one
CID 15372414
(1R,2R,7R,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98269507
(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
(1R,2R,7S,8R)-2,4,5,7-tetrachlorotricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 98507891
(1S,8S)-tricyclo[6.2.1.02,6]undeca-2(6),9-dien-3-one
CID 131041323
(1R,4R)-8,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678411
(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 99641371
4-methyl-5-methylidenetricyclo[6.2.1.02,7]undeca-2(7),9-diene-3,6-dione
CID 123380347
pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 56695141

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C2=C(C(=O)[C@]34[C@H]5C=C[C@H](C5)[C@]13[C@@H]1C=C[C@@H]14)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is VLTTZAJFNUCOJI-YBKMULGOSA-N. The full InChI is InChI=1S/C20H16O2/c21-17-15-9-1-2-10(7-9)16(15)18(22)20-12-4-3-11(8-12)19(17,20)13-5-6-14(13)20/h1-6,9-14H,7-8H2/t9-,10+,11-,12+,13-,14+,19+,20-.
What are the key properties of (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?
(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 has a molecular weight of 288.35 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10379358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).