(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

C22H30O2S — CID 100929197

IUPAC(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
SMILESCSC[C@@]12CC[C@@H](C[C@H]1OC1=C(C)[C@@H]3[C@H](C1=O)[C@H]1C=C[C@@H]3C1)C2(C)C
InChIInChI=1S/C22H30O2S/c1-12-17-13-5-6-14(9-13)18(17)19(23)20(12)24-16-10-15-7-8-22(16,11-25-4)21(15,2)3/h5-6,13-18H,7-11H2,1-4H3/t13-,14+,15+,16-,17+,18-,22+/m1/s1
InChIKeyNAICLCIYNGPTMC-AECMJYSSSA-N
MW358.55 g/mol
LogP4.86
Rot. Bonds4

About (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

(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 (PubChem CID 100929197) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100929197
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name(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
SMILESCSC[C@@]12CC[C@@H](C[C@H]1OC1=C(C)[C@@H]3[C@H](C1=O)[C@H]1C=C[C@@H]3C1)C2(C)C
InChIInChI=1S/C22H30O2S/c1-12-17-13-5-6-14(9-13)18(17)19(23)20(12)24-16-10-15-7-8-22(16,11-25-4)21(15,2)3/h5-6,13-18H,7-11H2,1-4H3/t13-,14+,15+,16-,17+,18-,22+/m1/s1
InChIKeyNAICLCIYNGPTMC-AECMJYSSSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.86
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,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 with MolForge

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Related Compounds

(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
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 51003959
carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 51022400
(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
N,N-dicyclohexyl-1-[(4R)-7,7-dimethyl-2-phenoxy-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 91089560
(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 6581459
(1S,2S,4S)-1,7,7-trimethyl-2-[4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 99978546
(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
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 11013025
4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenol
CID 933415

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC[C@@]12CC[C@@H](C[C@H]1OC1=C(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,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?
The InChIKey is NAICLCIYNGPTMC-AECMJYSSSA-N. The full InChI is InChI=1S/C22H30O2S/c1-12-17-13-5-6-14(9-13)18(17)19(23)20(12)24-16-10-15-7-8-22(16,11-25-4)21(15,2)3/h5-6,13-18H,7-11H2,1-4H3/t13-,14+,15+,16-,17+,18-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.55 g/mol, XLogP of 4.86, 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,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 is sourced from PubChem (CID 100929197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).