2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde

C26H39NO3 — CID 162834707

IUPAC2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde
SMILESC=C1CCC2C(C3CC(C)CC13)C2(C(N)C=O)C1CCCC(C2CC(O)C=CO2)C1
InChIInChI=1S/C26H39NO3/c1-15-10-20-16(2)6-7-22-25(21(20)11-15)26(22,24(27)14-28)18-5-3-4-17(12-18)23-13-19(29)8-9-30-23/h8-9,14-15,17-25,29H,2-7,10-13,27H2,1H3
InChIKeyBAUZZPLVKFJRAA-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.23
Rot. Bonds4

About 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde

2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde (PubChem CID 162834707) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde
PubChem CID162834707
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde
SMILESC=C1CCC2C(C3CC(C)CC13)C2(C(N)C=O)C1CCCC(C2CC(O)C=CO2)C1
InChIInChI=1S/C26H39NO3/c1-15-10-20-16(2)6-7-22-25(21(20)11-15)26(22,24(27)14-28)18-5-3-4-17(12-18)23-13-19(29)8-9-30-23/h8-9,14-15,17-25,29H,2-7,10-13,27H2,1H3
InChIKeyBAUZZPLVKFJRAA-UHFFFAOYSA-N
XLogP4.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S,1aR,4aS,6R,7aR,7bS)-6-cyclopentyl-1-[(1S,3S)-3-(hydroxymethyl)cyclohexyl]-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde
CID 162881357
(2S)-2-[(1R,1aR,4aS,6R,7aR,7bS)-1-[(2S,3aR,5S,7aR)-2-(anilinomethyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]-2-aminoacetaldehyde
CID 162873781
2-amino-2-[6-methyl-1-[2-[3-(methylaminomethyl)cyclopentyl]ethyl]-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde
CID 162837488
(1R,1aR,4aS,6R,7aR,7bS)-1-cyclohexyl-1,6-dimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 163097985
(1R,1aR,4aS,6R,7aR,7bS)-1,6-dimethyl-4-methylidene-1-propyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 162835435
2,4-dimethyl-7-methylidene-1,2,3,3a,4,5,6,7a-octahydroinden-5-ol
CID 174938123
(1R,2R,6S)-5-methylidenebicyclo[4.1.0]heptan-2-ol
CID 102076041
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-16-ol
CID 69122264
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
CID 162985168
14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradec-11-en-5-one
CID 14488519
(1R,2S,3R,6R,7R)-6-methyl-8-methylidenetricyclo[5.3.0.02,6]decan-3-ol
CID 10535328
7-methyl-2-methylidenebicyclo[4.1.1]octane
CID 144638297

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde?
The IUPAC name of 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde (CID 162834707) is 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde.
What is the SMILES notation for 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde?
The canonical SMILES for 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde is C=C1CCC2C(C3CC(C)CC13)C2(C(N)C=O)C1CCCC(C2CC(O)C=CO2)C1.
What is the InChIKey of 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde?
The InChIKey is BAUZZPLVKFJRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-15-10-20-16(2)6-7-22-25(21(20)11-15)26(22,24(27)14-28)18-5-3-4-17(12-18)23-13-19(29)8-9-30-23/h8-9,14-15,17-25,29H,2-7,10-13,27H2,1H3.
What are the key properties of 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde?
2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde has a molecular weight of 413.60 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-[3-(4-hydroxy-3,4-dihydro-2H-pyran-2-yl)cyclohexyl]-6-methyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]acetaldehyde is sourced from PubChem (CID 162834707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).