(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one

C23H39NO3 — CID 10595771

IUPAC(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2CCC(C)(C)N3CCC[C@@H]3[C@@H]12
InChIInChI=1S/C23H39NO3/c1-14(2)16-9-8-15(3)13-19(16)26-22-20-17(21(25)27-22)10-11-23(4,5)24-12-6-7-18(20)24/h14-20,22H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20+,22-/m1/s1
InChIKeyCZSMUQBUMROQCC-AYVVFJBBSA-N
MW377.57 g/mol
LogP4.62
Rot. Bonds3

About (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one

(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one (PubChem CID 10595771) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one.

Molecular Properties

Compound Name(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
PubChem CID10595771
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2CCC(C)(C)N3CCC[C@@H]3[C@@H]12
InChIInChI=1S/C23H39NO3/c1-14(2)16-9-8-15(3)13-19(16)26-22-20-17(21(25)27-22)10-11-23(4,5)24-12-6-7-18(20)24/h14-20,22H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20+,22-/m1/s1
InChIKeyCZSMUQBUMROQCC-AYVVFJBBSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,3R,6S,8S)-8,9,9-trimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
CID 10739223
(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 10904303
(4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one
CID 10784009
5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
CID 70609815
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
CID 11087920
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(4R,5R)-4-butoxy-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 15444780
ethyl (3aR,4R,6aS)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 11024955

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one?
The IUPAC name of (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one (CID 10595771) is (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one.
What is the SMILES notation for (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one?
The canonical SMILES for (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]2CCC(C)(C)N3CCC[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one?
The InChIKey is CZSMUQBUMROQCC-AYVVFJBBSA-N. The full InChI is InChI=1S/C23H39NO3/c1-14(2)16-9-8-15(3)13-19(16)26-22-20-17(21(25)27-22)10-11-23(4,5)24-12-6-7-18(20)24/h14-20,22H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20+,22-/m1/s1.
What are the key properties of (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one?
(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one has a molecular weight of 377.57 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one is sourced from PubChem (CID 10595771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).