(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one

C16H24O — CID 124935588

IUPAC(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one
SMILESCC1(C)CC(=O)[C@@H]2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@@]2(C)C1
InChIInChI=1S/C16H24O/c1-15(2)7-11(17)14-12-9-4-5-10(6-9)13(12)16(14,3)8-15/h9-10,12-14H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,16+/m0/s1
InChIKeyJNPCAUBXOJEGKN-XXASBNNISA-N
MW232.37 g/mol
LogP3.67
Rot. Bonds

About (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one

(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one (PubChem CID 124935588) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one
PubChem CID124935588
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one
SMILESCC1(C)CC(=O)[C@@H]2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@@]2(C)C1
InChIInChI=1S/C16H24O/c1-15(2)7-11(17)14-12-9-4-5-10(6-9)13(12)16(14,3)8-15/h9-10,12-14H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,16+/m0/s1
InChIKeyJNPCAUBXOJEGKN-XXASBNNISA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3,3-dimethylcyclobutyl)bicyclo[2.1.1]hexane
CID 143329960
9-methylpentacyclo[6.2.1.13,6.01,9.02,7]dodecane
CID 163588261
(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane
CID 134980447
(1R,5S,8R,12S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-dione
CID 10754531
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
(3R,3aR,7aS)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one
CID 101029179
(3aS,7aR)-6,6,7a-trimethyl-3-trimethylsilyloxy-1,2,3,3a,5,7-hexahydroinden-4-one
CID 23242842
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21049883
(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol
CID 169451108
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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one?
The IUPAC name of (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one (CID 124935588) is (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one.
What is the SMILES notation for (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one?
The canonical SMILES for (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one is CC1(C)CC(=O)[C@@H]2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@@]2(C)C1.
What is the InChIKey of (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one?
The InChIKey is JNPCAUBXOJEGKN-XXASBNNISA-N. The full InChI is InChI=1S/C16H24O/c1-15(2)7-11(17)14-12-9-4-5-10(6-9)13(12)16(14,3)8-15/h9-10,12-14H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,16+/m0/s1.
What are the key properties of (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one?
(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one has a molecular weight of 232.37 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one is sourced from PubChem (CID 124935588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).