(2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene

C20H20 — CID 102306199

IUPAC(2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene
SMILESC1=CC2C=CC1C1C3C=CC(C21)C1C2C=CC(C=C2)C31
InChIInChI=1S/C20H20/c1-2-12-4-3-11(1)17-15-9-10-16(18(12)17)20-14-7-5-13(6-8-14)19(15)20/h1-20H
InChIKeyXLEFWUMCRIEPQL-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.01
Rot. Bonds

About (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene

(2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene (PubChem CID 102306199) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene.

Molecular Properties

Compound Name(2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene
PubChem CID102306199
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name(2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene
SMILESC1=CC2C=CC1C1C3C=CC(C21)C1C2C=CC(C=C2)C31
InChIInChI=1S/C20H20/c1-2-12-4-3-11(1)17-15-9-10-16(18(12)17)20-14-7-5-13(6-8-14)19(15)20/h1-20H
InChIKeyXLEFWUMCRIEPQL-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3R,12S,18R,25R)-undecacyclo[14.10.2.26,10.220,24.02,15.03,12.04,11.05,7.017,26.018,25.019,21]dotriaconta-8,13,22,27,29,31-hexaene
CID 101488483
(2S,5S,8R,11R)-tetracyclo[6.3.1.02,11.05,12]dodeca-3,6,9-triene
CID 101404891
(2Z,4Z,6Z)-9-cycloprop-2-en-1-ylbicyclo[6.1.0]nona-2,4,6-triene
CID 121002324
tetracyclo[5.4.0.02,11.03,6]undeca-4,9-dien-8-ol
CID 130151122
(1R,3R)-2-[(1S,3S)-2-hydroxy-2-tricyclo[4.2.1.03,9]nona-4,7-dienyl]tricyclo[4.2.1.03,9]nona-4,7-dien-2-ol
CID 99958168
tetracyclo[6.2.2.23,6.02,7]tetradeca-9,11,13-triene-4,5-dione
CID 14893582
(1S,2S,4R,7R,10R)-2-[(1R,2R,4R,7R,10R)-2-hydroxy-2-tricyclo[5.2.1.04,10]deca-5,8-dienyl]tricyclo[5.2.1.04,10]deca-5,8-dien-2-ol
CID 124802180
(1S,2S,3R,4R,5S,6R,8R,9S,10S,11R,12R,13R,14S,15S)-7,7-dichlorooctacyclo[8.7.0.02,14.03,13.04,9.05,12.06,8.011,15]heptadec-16-ene
CID 129431343
(1R,4R,7R,10R)-2-[(1R,4S,7S,10S)-2-tricyclo[5.2.1.04,10]deca-2,5,8-trienyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene
CID 125036364
CID 125033247
CID 125033247
(1S,2R,5R,6S,7R,8R,9S,10S)-8,9-dichlorotetracyclo[4.4.2.02,5.07,10]dodeca-3,11-diene
CID 124920621
8,8-dideuteriotricyclo[5.2.1.04,10]deca-2,5-diene
CID 90487416

Frequently Asked Questions

What is the IUPAC name of (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene?
The IUPAC name of (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene (CID 102306199) is (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene.
What is the SMILES notation for (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene?
The canonical SMILES for (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene is C1=CC2C=CC1C1C3C=CC(C21)C1C2C=CC(C=C2)C31.
What is the InChIKey of (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene?
The InChIKey is XLEFWUMCRIEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-2-12-4-3-11(1)17-15-9-10-16(18(12)17)20-14-7-5-13(6-8-14)19(15)20/h1-20H.
What are the key properties of (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene?
(2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene has a molecular weight of 260.38 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,9R,14S)-hexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,11,15,17,19-pentaene is sourced from PubChem (CID 102306199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).