(4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide

C23H34BNO4S — CID 177297201

IUPAC(4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide
SMILESCC(C[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)S(N)=O
InChIInChI=1S/C23H34BNO4S/c1-15(30(25)27)12-18(10-11-19(26)16-8-6-5-7-9-16)24-28-21-14-17-13-20(22(17,2)3)23(21,4)29-24/h5-9,15,17-18,20-21H,10-14,25H2,1-4H3/t15?,17-,18+,20-,21+,23-,30?/m0/s1
InChIKeyWGGPBKCHJYRXLU-LUUVUNROSA-N
MW431.41 g/mol
LogP4.15
Rot. Bonds8

About (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide

(4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide (PubChem CID 177297201) has the molecular formula C23H34BNO4S and a molecular weight of 431.41 g/mol. Its IUPAC name is (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide
PubChem CID177297201
Molecular FormulaC23H34BNO4S
Molecular Weight431.41 g/mol
Exact Mass431.23
IUPAC Name(4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide
SMILESCC(C[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)S(N)=O
InChIInChI=1S/C23H34BNO4S/c1-15(30(25)27)12-18(10-11-19(26)16-8-6-5-7-9-16)24-28-21-14-17-13-20(22(17,2)3)23(21,4)29-24/h5-9,15,17-18,20-21H,10-14,25H2,1-4H3/t15?,17-,18+,20-,21+,23-,30?/m0/s1
InChIKeyWGGPBKCHJYRXLU-LUUVUNROSA-N
XLogP4.15
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide with MolForge

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Related Compounds

(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 177297146
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288
(2S)-2-(2-methylpropanoylamino)-N-[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbutanamide
CID 174065318
N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 168920256
3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
CID 175710141
[(2S,6S)-3-oxo-1,6-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]azanium
CID 162114296
cis-(1S,2S)-1-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-phenylcyclopropane-1-carboxamide;hydrochloride
CID 68773217
(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 164994905
2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 71773564

Frequently Asked Questions

What is the IUPAC name of (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide?
The IUPAC name of (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide (CID 177297201) is (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide.
What is the SMILES notation for (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide?
The canonical SMILES for (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide is CC(C[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)S(N)=O.
What is the InChIKey of (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide?
The InChIKey is WGGPBKCHJYRXLU-LUUVUNROSA-N. The full InChI is InChI=1S/C23H34BNO4S/c1-15(30(25)27)12-18(10-11-19(26)16-8-6-5-7-9-16)24-28-21-14-17-13-20(22(17,2)3)23(21,4)29-24/h5-9,15,17-18,20-21H,10-14,25H2,1-4H3/t15?,17-,18+,20-,21+,23-,30?/m0/s1.
What are the key properties of (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide?
(4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide has a molecular weight of 431.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide is sourced from PubChem (CID 177297201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).