(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

C26H41NO2 — CID 162881357

IUPAC(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
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H](CO)C1)[C@@H](N)C=O
InChIInChI=1S/C26H41NO2/c1-16-9-10-23-25(22-13-19(12-21(16)22)18-6-2-3-7-18)26(23,24(27)15-29)20-8-4-5-17(11-20)14-28/h15,17-25,28H,1-14,27H2/t17-,19-,20-,21+,22+,23+,24-,25-,26+/m0/s1
InChIKeyAMDIRHCSHNWNKP-AKOJHMQVSA-N
MW399.62 g/mol
LogP4.73
Rot. Bonds5

About (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

(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 (PubChem CID 162881357) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162881357
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name(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
SMILESC=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H](CO)C1)[C@@H](N)C=O
InChIInChI=1S/C26H41NO2/c1-16-9-10-23-25(22-13-19(12-21(16)22)18-6-2-3-7-18)26(23,24(27)15-29)20-8-4-5-17(11-20)14-28/h15,17-25,28H,1-14,27H2/t17-,19-,20-,21+,22+,23+,24-,25-,26+/m0/s1
InChIKeyAMDIRHCSHNWNKP-AKOJHMQVSA-N
XLogP4.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H](CO)C1)[C@@H](N)C=O.
What is the InChIKey of (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?
The InChIKey is AMDIRHCSHNWNKP-AKOJHMQVSA-N. The full InChI is InChI=1S/C26H41NO2/c1-16-9-10-23-25(22-13-19(12-21(16)22)18-6-2-3-7-18)26(23,24(27)15-29)20-8-4-5-17(11-20)14-28/h15,17-25,28H,1-14,27H2/t17-,19-,20-,21+,22+,23+,24-,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162881357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).