(5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene

C22H36 — CID 162302290

IUPAC(5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene
SMILESC=C1C2C(CC(CC)C2C)CC2C[C@H]3CCCC[C@H]3C(C)C12
InChIInChI=1S/C22H36/c1-5-16-10-18-12-19-11-17-8-6-7-9-20(17)14(3)22(19)15(4)21(18)13(16)2/h13-14,16-22H,4-12H2,1-3H3/t13?,14?,16?,17-,18?,19?,20+,21?,22?/m1/s1
InChIKeyQNTIKBLNKJCLFX-STTSBYHNSA-N
MW300.53 g/mol
LogP6.32
Rot. Bonds1

About (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene

(5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene (PubChem CID 162302290) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene.

Molecular Properties

Compound Name(5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene
PubChem CID162302290
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene
SMILESC=C1C2C(CC(CC)C2C)CC2C[C@H]3CCCC[C@H]3C(C)C12
InChIInChI=1S/C22H36/c1-5-16-10-18-12-19-11-17-8-6-7-9-20(17)14(3)22(19)15(4)21(18)13(16)2/h13-14,16-22H,4-12H2,1-3H3/t13?,14?,16?,17-,18?,19?,20+,21?,22?/m1/s1
InChIKeyQNTIKBLNKJCLFX-STTSBYHNSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene with MolForge

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Related Compounds

(2R,3R,8R)-13-ethyl-2,14-dimethyl-16-methylidenetetracyclo[8.6.0.03,8.011,15]hexadecane
CID 162302289
(5S,10S,11S,17R,22R)-11,16-dimethyl-13-methylidenehexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosane
CID 162283929
(9S,15R,20R)-10,14-dimethyl-12-methylidenepentacyclo[11.8.0.02,11.04,9.015,20]henicosane
CID 162288141
(3R,8R)-14-ethyl-9,13-dimethyl-12-methylidenetetracyclo[8.6.0.03,8.011,15]hexadecane
CID 162277758
2-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552208
3-ethyltricyclo[4.3.1.12,5]undecane
CID 163995336
1-ethyl-2,3,4-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 162289049
2-ethyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 123725309
ethane;2-ethyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 143769708
1,3-diethyl-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[a]indene
CID 22973488
(1S,4aR,8aR)-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 165360268
(1S,2S,3aR,7aR)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;cyclohexane
CID 90841263

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene?
The IUPAC name of (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene (CID 162302290) is (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene.
What is the SMILES notation for (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene?
The canonical SMILES for (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene is C=C1C2C(CC(CC)C2C)CC2C[C@H]3CCCC[C@H]3C(C)C12.
What is the InChIKey of (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene?
The InChIKey is QNTIKBLNKJCLFX-STTSBYHNSA-N. The full InChI is InChI=1S/C22H36/c1-5-16-10-18-12-19-11-17-8-6-7-9-20(17)14(3)22(19)15(4)21(18)13(16)2/h13-14,16-22H,4-12H2,1-3H3/t13?,14?,16?,17-,18?,19?,20+,21?,22?/m1/s1.
What are the key properties of (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene?
(5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene has a molecular weight of 300.53 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2-ethyl-3,5-dimethyl-4-methylidene-1,2,3,3a,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-hexadecahydrocyclopenta[b]anthracene is sourced from PubChem (CID 162302290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).