(12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane

C18H22 — CID 59762682

IUPAC(12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane
SMILESC1CC2C1C1C2C2C1C1C2C2C1C1C3CCC3[C@@H]12
InChIInChI=1S/C18H22/c1-2-6-5(1)9-10(6)14-13(9)17-15-11-7-3-4-8(7)12(11)16(15)18(14)17/h5-18H,1-4H2/t5?,6?,7?,8?,9-,10?,11?,12?,13?,14?,15?,16?,17?,18?/m0/s1
InChIKeyWJKPVHAFXXQKGT-QSLFWHMZSA-N
MW238.37 g/mol
LogP3.28
Rot. Bonds

About (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane

(12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane (PubChem CID 59762682) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane.

Molecular Properties

Compound Name(12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane
PubChem CID59762682
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name(12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane
SMILESC1CC2C1C1C2C2C1C1C2C2C1C1C3CCC3[C@@H]12
InChIInChI=1S/C18H22/c1-2-6-5(1)9-10(6)14-13(9)17-15-11-7-3-4-8(7)12(11)16(15)18(14)17/h5-18H,1-4H2/t5?,6?,7?,8?,9-,10?,11?,12?,13?,14?,15?,16?,17?,18?/m0/s1
InChIKeyWJKPVHAFXXQKGT-QSLFWHMZSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane with MolForge

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Related Compounds

heptadecacyclo[18.16.0.02,19.03,18.04,17.05,16.06,15.07,14.08,13.09,12.021,36.022,35.023,34.024,33.025,32.026,31.027,30]hexatriacontane
CID 20663352
ethane;hexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane
CID 160503054
pentacyclo[4.4.0.02,8.03,5.04,7]decane
CID 90487238
tetracyclo[4.4.0.02,7.03,8]decane
CID 146782655
(3R,6R,7S,10S)-tetracyclo[5.3.0.02,6.03,10]decane
CID 124525163
19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane
CID 59256890
octacyclo[10.8.0.02,11.03,10.04,9.05,8.014,19.015,18]icosane
CID 54326568
17,18-dimethyloctadecacyclo[32.4.0.02,33.03,32.04,31.05,30.06,29.07,28.08,27.09,26.010,25.011,24.012,23.013,22.014,21.015,20.016,19.035,38]octatriacontane
CID 59256891
octacyclo[10.6.2.02,11.03,10.04,9.05,8.013,18.014,17]icos-19-yne
CID 174103055
(7S,8S)-tetracyclo[5.4.0.02,6.08,11]undecane
CID 163896911
tricosacyclo[27.9.7.79,25.710,20.46,42.228,44.05,39.033,45.035,43.037,41.146,48.014,65.016,63.018,61.024,59.040,50.047,52.049,56.051,58.053,60.054,66.055,62.057,64]hexahexacontane
CID 139213160
heptacyclo[14.7.1.02,14.03,11.04,8.05,23.020,24]tetracosane
CID 91257687

Frequently Asked Questions

What is the IUPAC name of (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane?
The IUPAC name of (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane (CID 59762682) is (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane.
What is the SMILES notation for (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane?
The canonical SMILES for (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane is C1CC2C1C1C2C2C1C1C2C2C1C1C3CCC3[C@@H]12.
What is the InChIKey of (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane?
The InChIKey is WJKPVHAFXXQKGT-QSLFWHMZSA-N. The full InChI is InChI=1S/C18H22/c1-2-6-5(1)9-10(6)14-13(9)17-15-11-7-3-4-8(7)12(11)16(15)18(14)17/h5-18H,1-4H2/t5?,6?,7?,8?,9-,10?,11?,12?,13?,14?,15?,16?,17?,18?/m0/s1.
What are the key properties of (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane?
(12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane has a molecular weight of 238.37 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane is sourced from PubChem (CID 59762682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).