(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene

C18H16 — CID 102463756

IUPAC(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
SMILESc1ccc2c(c1)C[C@@H]1[C@@H]3Cc4ccccc4[C@@H]3[C@H]21
InChIInChI=1S/C18H16/c1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14(12)18(16)17(13)15/h1-8,15-18H,9-10H2/t15-,16+,17-,18+
InChIKeyCCYRGSGMKDEJFK-USTZCAOPSA-N
MW232.33 g/mol
LogP3.91
Rot. Bonds

About (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene

(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene (PubChem CID 102463756) has the molecular formula C18H16 and a molecular weight of 232.33 g/mol. Its IUPAC name is (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene.

Molecular Properties

Compound Name(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
PubChem CID102463756
Molecular FormulaC18H16
Molecular Weight232.33 g/mol
Exact Mass232.13
IUPAC Name(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
SMILESc1ccc2c(c1)C[C@@H]1[C@@H]3Cc4ccccc4[C@@H]3[C@H]21
InChIInChI=1S/C18H16/c1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14(12)18(16)17(13)15/h1-8,15-18H,9-10H2/t15-,16+,17-,18+
InChIKeyCCYRGSGMKDEJFK-USTZCAOPSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 164667723
(1R,2S,10R,11S,12R,17S)-18-oxapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3,5,7-triene
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CID 159928803
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CID 2753029
7-bicyclo[4.2.0]octa-1,3,5-trienylazanium
CID 4235727
1,1a,6,6a-tetrahydrocyclopropa[a]indene;azane;hydrochloride
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1,1a,6,6a-tetrahydrocyclopropa[a]indene;azane;dihydrobromide
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene?
The IUPAC name of (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene (CID 102463756) is (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene.
What is the SMILES notation for (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene?
The canonical SMILES for (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene is c1ccc2c(c1)C[C@@H]1[C@@H]3Cc4ccccc4[C@@H]3[C@H]21.
What is the InChIKey of (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene?
The InChIKey is CCYRGSGMKDEJFK-USTZCAOPSA-N. The full InChI is InChI=1S/C18H16/c1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14(12)18(16)17(13)15/h1-8,15-18H,9-10H2/t15-,16+,17-,18+.
What are the key properties of (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene?
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene has a molecular weight of 232.33 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene is sourced from PubChem (CID 102463756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).