(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C21H28OS2 — CID 11810535

IUPAC(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCSC[C@]12CC[C@H](C[C@H]1SC1=C[C@@H]3[C@H](C1=O)[C@H]1C=C[C@@H]3C1)C2(C)C
InChIInChI=1S/C21H28OS2/c1-20(2)14-6-7-21(20,11-23-3)17(9-14)24-16-10-15-12-4-5-13(8-12)18(15)19(16)22/h4-5,10,12-15,17-18H,6-9,11H2,1-3H3/t12-,13+,14-,15+,17-,18-,21-/m1/s1
InChIKeyZMGHUXWVHBWWIW-IXVCFHSUSA-N
MW360.59 g/mol
LogP5.18
Rot. Bonds4

About (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 11810535) has the molecular formula C21H28OS2 and a molecular weight of 360.59 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID11810535
Molecular FormulaC21H28OS2
Molecular Weight360.59 g/mol
Exact Mass360.16
IUPAC Name(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCSC[C@]12CC[C@H](C[C@H]1SC1=C[C@@H]3[C@H](C1=O)[C@H]1C=C[C@@H]3C1)C2(C)C
InChIInChI=1S/C21H28OS2/c1-20(2)14-6-7-21(20,11-23-3)17(9-14)24-16-10-15-12-4-5-13(8-12)18(15)19(16)22/h4-5,10,12-15,17-18H,6-9,11H2,1-3H3/t12-,13+,14-,15+,17-,18-,21-/m1/s1
InChIKeyZMGHUXWVHBWWIW-IXVCFHSUSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one with MolForge

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Related Compounds

(1S,2R,6S,7R)-4-[[(1R,2R,4R)-7,7-dimethyl-1-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11812820
(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 10950944
(1R,2R,6S,7S)-4-[[(1R,2R,4S)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-5-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 100929197
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 163616256
(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 11013025
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809064

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 11810535) is (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CSC[C@]12CC[C@H](C[C@H]1SC1=C[C@@H]3[C@H](C1=O)[C@H]1C=C[C@@H]3C1)C2(C)C.
What is the InChIKey of (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is ZMGHUXWVHBWWIW-IXVCFHSUSA-N. The full InChI is InChI=1S/C21H28OS2/c1-20(2)14-6-7-21(20,11-23-3)17(9-14)24-16-10-15-12-4-5-13(8-12)18(15)19(16)22/h4-5,10,12-15,17-18H,6-9,11H2,1-3H3/t12-,13+,14-,15+,17-,18-,21-/m1/s1.
What are the key properties of (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 360.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 11810535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).