[4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol

C18H25NO3S — CID 110019056

IUPAC[4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol
SMILESCC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(Cc1ccc(CO)cc1)[C@@H]3C2
InChIInChI=1S/C18H25NO3S/c1-17(2)15-7-8-18(17)12-23(21,22)19(16(18)9-15)10-13-3-5-14(11-20)6-4-13/h3-6,15-16,20H,7-12H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyTVDFURWAYWDBDN-NUJGCVRESA-N
MW335.47 g/mol
LogP2.52
Rot. Bonds3

About [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol

[4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol (PubChem CID 110019056) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol
PubChem CID110019056
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol
SMILESCC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(Cc1ccc(CO)cc1)[C@@H]3C2
InChIInChI=1S/C18H25NO3S/c1-17(2)15-7-8-18(17)12-23(21,22)19(16(18)9-15)10-13-3-5-14(11-20)6-4-13/h3-6,15-16,20H,7-12H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyTVDFURWAYWDBDN-NUJGCVRESA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol (CID 110019056) is [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol is CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(Cc1ccc(CO)cc1)[C@@H]3C2.
What is the InChIKey of [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol?
The InChIKey is TVDFURWAYWDBDN-NUJGCVRESA-N. The full InChI is InChI=1S/C18H25NO3S/c1-17(2)15-7-8-18(17)12-23(21,22)19(16(18)9-15)10-13-3-5-14(11-20)6-4-13/h3-6,15-16,20H,7-12H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol?
[4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol has a molecular weight of 335.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methyl]phenyl]methanol is sourced from PubChem (CID 110019056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).