N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide

C21H34ClNO2 — CID 10595161

IUPACN-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
SMILESCC1=C[C@H]2[C@H]([C@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@@](C)(NC=O)[C@H]2CC1
InChIInChI=1S/C21H34ClNO2/c1-14-6-7-16-15(12-14)17(8-10-20(16,4)23-13-24)21(5)11-9-18(22)19(2,3)25-21/h12-13,15-18H,6-11H2,1-5H3,(H,23,24)/t15-,16+,17-,18+,20-,21+/m1/s1
InChIKeyCFIKBMDDAXJTEV-OVDOOKCHSA-N
MW367.96 g/mol
LogP4.83
Rot. Bonds3

About N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide

N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide (PubChem CID 10595161) has the molecular formula C21H34ClNO2 and a molecular weight of 367.96 g/mol. Its IUPAC name is N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide.

Molecular Properties

Compound NameN-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
PubChem CID10595161
Molecular FormulaC21H34ClNO2
Molecular Weight367.96 g/mol
Exact Mass367.23
IUPAC NameN-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
SMILESCC1=C[C@H]2[C@H]([C@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@@](C)(NC=O)[C@H]2CC1
InChIInChI=1S/C21H34ClNO2/c1-14-6-7-16-15(12-14)17(8-10-20(16,4)23-13-24)21(5)11-9-18(22)19(2,3)25-21/h12-13,15-18H,6-11H2,1-5H3,(H,23,24)/t15-,16+,17-,18+,20-,21+/m1/s1
InChIKeyCFIKBMDDAXJTEV-OVDOOKCHSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.96
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide with MolForge

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Related Compounds

N-[(1R,4R,8aR)-4-[2-(2-chloropropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
CID 163051090
N-[(1R,4R,8aR)-1,6-dimethyl-4-(2-prop-1-en-2-yl-3,6-dihydro-2H-pyran-5-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide
CID 162861620
N-[2-[(2R,5S)-5-[(1R,4R,4aS,8aR)-4-isocyano-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl]formamide
CID 15818237
N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 66560335
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
CID 23425053
N-[(1S,4S,4aR,8aS)-4a-hydroxy-4-[(2R,5S)-5-(2-isothiocyanatopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]formamide
CID 163034813
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
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CID 89167305
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CID 45268811
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
The IUPAC name of N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide (CID 10595161) is N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide.
What is the SMILES notation for N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
The canonical SMILES for N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide is CC1=C[C@H]2[C@H]([C@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@@](C)(NC=O)[C@H]2CC1.
What is the InChIKey of N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
The InChIKey is CFIKBMDDAXJTEV-OVDOOKCHSA-N. The full InChI is InChI=1S/C21H34ClNO2/c1-14-6-7-16-15(12-14)17(8-10-20(16,4)23-13-24)21(5)11-9-18(22)19(2,3)25-21/h12-13,15-18H,6-11H2,1-5H3,(H,23,24)/t15-,16+,17-,18+,20-,21+/m1/s1.
What are the key properties of N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide?
N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide has a molecular weight of 367.96 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R,4aR,8aS)-4-[(2S,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]formamide is sourced from PubChem (CID 10595161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).