(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]

C23H31NO3S — CID 132527426

IUPAC(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]
SMILESCC1(C)OC[C@H]([C@H]2SC3(ON2Cc2ccccc2)C2CC4CC(C2)CC3C4)O1
InChIInChI=1S/C23H31NO3S/c1-22(2)25-14-20(26-22)21-24(13-15-6-4-3-5-7-15)27-23(28-21)18-9-16-8-17(11-18)12-19(23)10-16/h3-7,16-21H,8-14H2,1-2H3/t16?,17?,18?,19?,20-,21-,23?/m1/s1
InChIKeyXIPPYTJWJMSHHS-CDGCFOEBSA-N
MW401.57 g/mol
LogP4.80
Rot. Bonds3

About (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]

(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane] (PubChem CID 132527426) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane].

Molecular Properties

Compound Name(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]
PubChem CID132527426
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]
SMILESCC1(C)OC[C@H]([C@H]2SC3(ON2Cc2ccccc2)C2CC4CC(C2)CC3C4)O1
InChIInChI=1S/C23H31NO3S/c1-22(2)25-14-20(26-22)21-24(13-15-6-4-3-5-7-15)27-23(28-21)18-9-16-8-17(11-18)12-19(23)10-16/h3-7,16-21H,8-14H2,1-2H3/t16?,17?,18?,19?,20-,21-,23?/m1/s1
InChIKeyXIPPYTJWJMSHHS-CDGCFOEBSA-N
XLogP4.80
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane] with MolForge

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Related Compounds

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642
[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] dimethyl phosphate
CID 102529006
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
2-[(4aS,6R,8aR)-5-benzyl-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-yl]acetaldehyde
CID 10733251
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate
CID 11654635
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]?
The IUPAC name of (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane] (CID 132527426) is (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane].
What is the SMILES notation for (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]?
The canonical SMILES for (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane] is CC1(C)OC[C@H]([C@H]2SC3(ON2Cc2ccccc2)C2CC4CC(C2)CC3C4)O1.
What is the InChIKey of (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]?
The InChIKey is XIPPYTJWJMSHHS-CDGCFOEBSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-22(2)25-14-20(26-22)21-24(13-15-6-4-3-5-7-15)27-23(28-21)18-9-16-8-17(11-18)12-19(23)10-16/h3-7,16-21H,8-14H2,1-2H3/t16?,17?,18?,19?,20-,21-,23?/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane]?
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane] has a molecular weight of 401.57 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]spiro[1,4,2-oxathiazolidine-5,2'-adamantane] is sourced from PubChem (CID 132527426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).