(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

C30H38OS2 — CID 11812820

IUPAC(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
SMILESCc1cc(C)c(CSC[C@]23CC[C@H](C[C@H]2SC2=C[C@@H]4[C@H](C2=O)[C@@H]2C=C[C@H]4C2)C3(C)C)c(C)c1
InChIInChI=1S/C30H38OS2/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/h6-7,10-11,14,20-23,26-27H,8-9,12-13,15-16H2,1-5H3/t20-,21+,22+,23-,26+,27+,30+/m0/s1
InChIKeyQZZJOICMNCCXDS-XLPMOVFLSA-N
MW478.77 g/mol
LogP7.68
Rot. Bonds6

About (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

(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 (PubChem CID 11812820) has the molecular formula C30H38OS2 and a molecular weight of 478.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11812820
Molecular FormulaC30H38OS2
Molecular Weight478.77 g/mol
Exact Mass478.24
IUPAC Name(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
SMILESCc1cc(C)c(CSC[C@]23CC[C@H](C[C@H]2SC2=C[C@@H]4[C@H](C2=O)[C@@H]2C=C[C@H]4C2)C3(C)C)c(C)c1
InChIInChI=1S/C30H38OS2/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/h6-7,10-11,14,20-23,26-27H,8-9,12-13,15-16H2,1-5H3/t20-,21+,22+,23-,26+,27+,30+/m0/s1
InChIKeyQZZJOICMNCCXDS-XLPMOVFLSA-N
XLogP7.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809064
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
amino-[(Z)-2-amino-2-[(2S,6S)-5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl]ethenyl]azanide;rutherfordium
CID 166475480
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(CSC[C@]23CC[C@H](C[C@H]2SC2=C[C@@H]4[C@H](C2=O)[C@@H]2C=C[C@H]4C2)C3(C)C)c(C)c1.
What is the InChIKey of (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?
The InChIKey is QZZJOICMNCCXDS-XLPMOVFLSA-N. The full InChI is InChI=1S/C30H38OS2/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/h6-7,10-11,14,20-23,26-27H,8-9,12-13,15-16H2,1-5H3/t20-,21+,22+,23-,26+,27+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.77 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11812820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).