(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium

C22H33O3Y- — CID 162451509

IUPAC(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium
SMILES[CH2-]Oc1cccc2c1C[C@H]1C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@H]1C2.[Y]
InChIInChI=1S/C22H33O3.Y/c1-3-4-5-8-17(23)10-11-18-19-12-15-7-6-9-22(25-2)20(15)13-16(19)14-21(18)24;/h6-7,9,16-19,21,23-24H,2-5,8,10-14H2,1H3;/q-1;/t16-,17-,18+,19-,21+;/m0./s1
InChIKeyADQBNTIXTLYICO-ZSESPEEFSA-N
MW434.41 g/mol
LogP4.29
Rot. Bonds8

About (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium

(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium (PubChem CID 162451509) has the molecular formula C22H33O3Y- and a molecular weight of 434.41 g/mol. Its IUPAC name is (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium.

Molecular Properties

Compound Name(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium
PubChem CID162451509
Molecular FormulaC22H33O3Y-
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium
SMILES[CH2-]Oc1cccc2c1C[C@H]1C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@H]1C2.[Y]
InChIInChI=1S/C22H33O3.Y/c1-3-4-5-8-17(23)10-11-18-19-12-15-7-6-9-22(25-2)20(15)13-16(19)14-21(18)24;/h6-7,9,16-19,21,23-24H,2-5,8,10-14H2,1H3;/q-1;/t16-,17-,18+,19-,21+;/m0./s1
InChIKeyADQBNTIXTLYICO-ZSESPEEFSA-N
XLogP4.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium with MolForge

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Related Compounds

2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
CID 121369233
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
CID 118098337
[(2S)-3-methylbutan-2-yl] 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 118147650
(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;carbon dioxide;2-(2-hydroxyethylamino)ethanol
CID 162098503
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-8,8,8-trideuterio-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2,2-dideuterioacetic acid
CID 44594429
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(cyclopropylmethyl)acetamide
CID 76683418
[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 129035992
2-[[(1R,2R,3aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-[(2S)-2-fluorocyclopropyl]acetamide
CID 166119040
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 118147615
methyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-1-hydroxyethyl]-methylamino]acetate
CID 146419073
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide
CID 166119050

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium?
The IUPAC name of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium (CID 162451509) is (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium.
What is the SMILES notation for (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium?
The canonical SMILES for (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium is [CH2-]Oc1cccc2c1C[C@H]1C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@H]1C2.[Y].
What is the InChIKey of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium?
The InChIKey is ADQBNTIXTLYICO-ZSESPEEFSA-N. The full InChI is InChI=1S/C22H33O3.Y/c1-3-4-5-8-17(23)10-11-18-19-12-15-7-6-9-22(25-2)20(15)13-16(19)14-21(18)24;/h6-7,9,16-19,21,23-24H,2-5,8,10-14H2,1H3;/q-1;/t16-,17-,18+,19-,21+;/m0./s1.
What are the key properties of (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium?
(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium has a molecular weight of 434.41 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium is sourced from PubChem (CID 162451509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).