3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine

C20H27NO2 — CID 11873379

IUPAC3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C
InChIInChI=1S/C20H27NO2/c1-19(2)16-11-13-20(3,12-8-14-21(4)5)23-18(16)15-9-6-7-10-17(15)22-19/h6-7,9-10,16,18H,11,13-14H2,1-5H3/t16-,18+,20-/m0/s1
InChIKeyABLWHYNYPHIZFJ-HQRMLTQVSA-N
MW313.44 g/mol
LogP3.65
Rot. Bonds1

About 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine

3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine (PubChem CID 11873379) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine
PubChem CID11873379
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C
InChIInChI=1S/C20H27NO2/c1-19(2)16-11-13-20(3,12-8-14-21(4)5)23-18(16)15-9-6-7-10-17(15)22-19/h6-7,9-10,16,18H,11,13-14H2,1-5H3/t16-,18+,20-/m0/s1
InChIKeyABLWHYNYPHIZFJ-HQRMLTQVSA-N
XLogP3.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine with MolForge

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Related Compounds

3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dibenzylprop-2-yn-1-amine
CID 25424913
dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride
CID 44658516
1-[3-[(2S,4aR,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]pyrrolidin-1-ium
CID 11873570
3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium
CID 7077630
4-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]morpholine
CID 6569352
(S)-3-[(2S,4aS,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methyl-propan-2-ylazanium
CID 124784768
(4aS,10bS)-2,2,5,5-tetramethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 101012031
(2R,4aS,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 163005544
(2R,4aS,10bR)-2-[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 163005545
(2S,4aR,10bR)-2-[(1S,3R)-2,2-dichloro-3-methylcyclopropyl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 7077012
(2S,4aR,10bR)-2,5,5-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 7375000
(2R,3aS,9bR)-4,4-dimethyl-2-(2-methylpropyl)-2,3,3a,9b-tetrahydrofuro[3,2-c]chromene
CID 7068804

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine (CID 11873379) is 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine is CN(C)CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C.
What is the InChIKey of 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is ABLWHYNYPHIZFJ-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H27NO2/c1-19(2)16-11-13-20(3,12-8-14-21(4)5)23-18(16)15-9-6-7-10-17(15)22-19/h6-7,9-10,16,18H,11,13-14H2,1-5H3/t16-,18+,20-/m0/s1.
What are the key properties of 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine?
3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 313.44 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 11873379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).