(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane

C12H18 — CID 134980447

IUPAC(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane
SMILESCC1(C)[C@@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@@H]21
InChIInChI=1S/C12H18/c1-12(2)10-8-6-3-4-7(5-6)9(8)11(10)12/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9-,10-,11+
InChIKeyIKGDGELOLHVRCS-BORBHHORSA-N
MW162.28 g/mol
LogP2.93
Rot. Bonds

About (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane

(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane (PubChem CID 134980447) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane.

Molecular Properties

Compound Name(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane
PubChem CID134980447
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane
SMILESCC1(C)[C@@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@@H]21
InChIInChI=1S/C12H18/c1-12(2)10-8-6-3-4-7(5-6)9(8)11(10)12/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9-,10-,11+
InChIKeyIKGDGELOLHVRCS-BORBHHORSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}

Analyze (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane with MolForge

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Related Compounds

(1S,2R,3R,6S,7S,8R)-12,12-dimethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 13222111
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
5-(3,3-dimethylcyclobutyl)bicyclo[2.1.1]hexane
CID 143329960
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105
1-methyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 12936587
11,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 123292612
9-methylpentacyclo[6.2.1.13,6.01,9.02,7]dodecane
CID 163588261
(3R,5R,8S,12R,17S,19S,22S,23S,24R,29S,32R)-dodecacyclo[15.13.1.13,26.05,25.08,24.010,22.012,21.014,19.018,29.020,28.023,27.030,32]dotriacontane
CID 58820692
4-ethyl-4-methyltricyclo[4.2.1.02,5]nonan-3-amine
CID 81496525
6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
CID 123857656
(11S,14S)-3-methylpentacyclo[7.6.2.04,6.011,17.014,16]heptadecan-3-ol
CID 163869940
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane?
The IUPAC name of (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane (CID 134980447) is (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane.
What is the SMILES notation for (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane?
The canonical SMILES for (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane is CC1(C)[C@@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@@H]21.
What is the InChIKey of (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane?
The InChIKey is IKGDGELOLHVRCS-BORBHHORSA-N. The full InChI is InChI=1S/C12H18/c1-12(2)10-8-6-3-4-7(5-6)9(8)11(10)12/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9-,10-,11+.
What are the key properties of (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane?
(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane has a molecular weight of 162.28 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane is sourced from PubChem (CID 134980447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).