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

C21H31NO2 — CID 162861620

IUPACN-[(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
SMILESC=C(C)C1CC=C([C@@H]2CC[C@@](C)(NC=O)[C@@H]3CCC(C)=CC32)CO1
InChIInChI=1S/C21H31NO2/c1-14(2)20-8-6-16(12-24-20)17-9-10-21(4,22-13-23)19-7-5-15(3)11-18(17)19/h6,11,13,17-20H,1,5,7-10,12H2,2-4H3,(H,22,23)/t17-,18?,19+,20?,21+/m0/s1
InChIKeyWFPKOHOITURHCT-NURWTGDISA-N
MW329.48 g/mol
LogP4.16
Rot. Bonds4

About 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

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 (PubChem CID 162861620) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID162861620
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC NameN-[(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
SMILESC=C(C)C1CC=C([C@@H]2CC[C@@](C)(NC=O)[C@@H]3CCC(C)=CC32)CO1
InChIInChI=1S/C21H31NO2/c1-14(2)20-8-6-16(12-24-20)17-9-10-21(4,22-13-23)19-7-5-15(3)11-18(17)19/h6,11,13,17-20H,1,5,7-10,12H2,2-4H3,(H,22,23)/t17-,18?,19+,20?,21+/m0/s1
InChIKeyWFPKOHOITURHCT-NURWTGDISA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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,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
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
(2R,5E,9Z,11E)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
CID 10979097
(2R,5E,9E,11Z)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
CID 11822345
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
CID 162892394
(6,6-dimethyl-9-oxo-1,3,5,5a,7,8,9a,9b-octahydrobenzo[g][2]benzofuran-1-yl) formate
CID 14433042
(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
N-[(1S,3aR,4S,5aS,10aS,10bS,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyren-1-yl]formamide
CID 45268811
(1R,3Z,7E,11R,12R,15S,16R)-1,8,12-trimethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene-4-carbaldehyde
CID 102515251
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CC=C([C@@H]2CC[C@@](C)(NC=O)[C@@H]3CCC(C)=CC32)CO1.
What is the InChIKey of 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?
The InChIKey is WFPKOHOITURHCT-NURWTGDISA-N. The full InChI is InChI=1S/C21H31NO2/c1-14(2)20-8-6-16(12-24-20)17-9-10-21(4,22-13-23)19-7-5-15(3)11-18(17)19/h6,11,13,17-20H,1,5,7-10,12H2,2-4H3,(H,22,23)/t17-,18?,19+,20?,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 329.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162861620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).