methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate

C19H30O6S — CID 102518560

IUPACmethyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)=C[C@H]1OC
InChIInChI=1S/C19H30O6S/c1-18(2)12-7-8-19(18,16(20)9-12)11-26(22,23)13-5-6-14(17(21)25-4)15(10-13)24-3/h10,12,14-16,20H,5-9,11H2,1-4H3/t12-,14+,15-,16-,19-/m1/s1
InChIKeyKNWIXCBALPRZHP-BZKOTJRBSA-N
MW386.51 g/mol
LogP2.07
Rot. Bonds5

About methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate

methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate (PubChem CID 102518560) has the molecular formula C19H30O6S and a molecular weight of 386.51 g/mol. Its IUPAC name is methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate
PubChem CID102518560
Molecular FormulaC19H30O6S
Molecular Weight386.51 g/mol
Exact Mass386.18
IUPAC Namemethyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)=C[C@H]1OC
InChIInChI=1S/C19H30O6S/c1-18(2)12-7-8-19(18,16(20)9-12)11-26(22,23)13-5-6-14(17(21)25-4)15(10-13)24-3/h10,12,14-16,20H,5-9,11H2,1-4H3/t12-,14+,15-,16-,19-/m1/s1
InChIKeyKNWIXCBALPRZHP-BZKOTJRBSA-N
XLogP2.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
methyl (1S,2R,3S,4S,5S,6R)-5,6-dihydroxy-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-methoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 10906189
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
1-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[(1R,2R)-2-[[(4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]methanesulfonamide
CID 156666604
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one
CID 15885102
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
1-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 11291762

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate (CID 102518560) is methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CCC(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)=C[C@H]1OC.
What is the InChIKey of methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The InChIKey is KNWIXCBALPRZHP-BZKOTJRBSA-N. The full InChI is InChI=1S/C19H30O6S/c1-18(2)12-7-8-19(18,16(20)9-12)11-26(22,23)13-5-6-14(17(21)25-4)15(10-13)24-3/h10,12,14-16,20H,5-9,11H2,1-4H3/t12-,14+,15-,16-,19-/m1/s1.
What are the key properties of methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate?
methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate has a molecular weight of 386.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-4-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-2-methoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102518560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).