3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium

C26H32NO2+ — CID 7077630

IUPAC3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium
SMILESC[NH+](CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1
InChIInChI=1S/C26H31NO2/c1-25(2)22-15-17-26(3,29-24(22)21-13-8-9-14-23(21)28-25)16-10-18-27(4)19-20-11-6-5-7-12-20/h5-9,11-14,22,24H,15,17-19H2,1-4H3/p+1/t22-,24+,26+/m1/s1
InChIKeyVSJACZVSLVSJHV-CWDLOFLHSA-O
MW390.55 g/mol
LogP3.80
Rot. Bonds3

About 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium

3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium (PubChem CID 7077630) has the molecular formula C26H32NO2+ and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium.

Molecular Properties

Compound Name3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium
PubChem CID7077630
Molecular FormulaC26H32NO2+
Molecular Weight390.55 g/mol
Exact Mass390.24
IUPAC Name3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium
SMILESC[NH+](CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1
InChIInChI=1S/C26H31NO2/c1-25(2)22-15-17-26(3,29-24(22)21-13-8-9-14-23(21)28-25)16-10-18-27(4)19-20-11-6-5-7-12-20/h5-9,11-14,22,24H,15,17-19H2,1-4H3/p+1/t22-,24+,26+/m1/s1
InChIKeyVSJACZVSLVSJHV-CWDLOFLHSA-O
XLogP3.80
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium with MolForge

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Related Compounds

dimethyl-[3-(2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl)prop-2-ynyl]azanium chloride
CID 44658516
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
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
(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
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
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
(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
(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
(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)-2,5,5-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 7375000
9,16,16-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 2828570

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium?
The IUPAC name of 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) is 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium.
What is the SMILES notation for 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium?
The canonical SMILES for 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium is C[NH+](CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1.
What is the InChIKey of 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium?
The InChIKey is VSJACZVSLVSJHV-CWDLOFLHSA-O. The full InChI is InChI=1S/C26H31NO2/c1-25(2)22-15-17-26(3,29-24(22)21-13-8-9-14-23(21)28-25)16-10-18-27(4)19-20-11-6-5-7-12-20/h5-9,11-14,22,24H,15,17-19H2,1-4H3/p+1/t22-,24+,26+/m1/s1.
What are the key properties of 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium?
3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium has a molecular weight of 390.55 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-benzyl-methylazanium is sourced from PubChem (CID 7077630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).