(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

C30H40OS2 — CID 10950944

IUPAC(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
SMILESCc1cc(C)c(CSC[C@]23CC[C@H](C[C@H]2SC2=C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C2=O)C3(C)C)c(C)c1
InChIInChI=1S/C30H40OS2/c1-17-10-18(2)24(19(3)11-17)15-32-16-30-9-8-22(29(30,4)5)13-26(30)33-25-14-23-20-6-7-21(12-20)27(23)28(25)31/h10-11,14,20-23,26-27H,6-9,12-13,15-16H2,1-5H3/t20-,21+,22+,23-,26+,27+,30+/m0/s1
InChIKeyHOHMZZNFVWINST-XLPMOVFLSA-N
MW480.78 g/mol
LogP7.90
Rot. Bonds6

About (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

(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 (PubChem CID 10950944) has the molecular formula C30H40OS2 and a molecular weight of 480.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10950944
Molecular FormulaC30H40OS2
Molecular Weight480.78 g/mol
Exact Mass480.25
IUPAC Name(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
SMILESCc1cc(C)c(CSC[C@]23CC[C@H](C[C@H]2SC2=C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C2=O)C3(C)C)c(C)c1
InChIInChI=1S/C30H40OS2/c1-17-10-18(2)24(19(3)11-17)15-32-16-30-9-8-22(29(30,4)5)13-26(30)33-25-14-23-20-6-7-21(12-20)27(23)28(25)31/h10-11,14,20-23,26-27H,6-9,12-13,15-16H2,1-5H3/t20-,21+,22+,23-,26+,27+,30+/m0/s1
InChIKeyHOHMZZNFVWINST-XLPMOVFLSA-N
XLogP7.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11810535
4-trimethylsilyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72789804
4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 14247877
(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
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one
CID 15885091
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
CID 14899460
(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 11013025
(1R,2S,6S,7S)-4-(cyclohexen-1-yl)tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 11253181
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
N,4,4,5,7-pentamethyl-2,3-dihydro-1H-naphthalen-1-amine
CID 84622723
N-(oxan-4-yl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]acetamide
CID 98364272

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(CSC[C@]23CC[C@H](C[C@H]2SC2=C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C2=O)C3(C)C)c(C)c1.
What is the InChIKey of (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?
The InChIKey is HOHMZZNFVWINST-XLPMOVFLSA-N. The full InChI is InChI=1S/C30H40OS2/c1-17-10-18(2)24(19(3)11-17)15-32-16-30-9-8-22(29(30,4)5)13-26(30)33-25-14-23-20-6-7-21(12-20)27(23)28(25)31/h10-11,14,20-23,26-27H,6-9,12-13,15-16H2,1-5H3/t20-,21+,22+,23-,26+,27+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.78 g/mol, XLogP of 7.90, 6 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-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 10950944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).