(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol

C20H37NO2 — CID 11427289

IUPAC(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
SMILESCC(C)[C@@]1(O)CC/C=C\CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1
InChIInChI=1S/C20H37NO2/c1-15(2)20(23)11-7-6-8-12-21(14-20)19(4,5)17-10-9-16(3)13-18(17)22/h6,8,15-18,22-23H,7,9-14H2,1-5H3/b8-6-/t16-,17-,18-,20-/m1/s1
InChIKeyHDSLBTZXUYLWQF-OAKDVLGCSA-N
MW323.52 g/mol
LogP3.60
Rot. Bonds3

About (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol

(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol (PubChem CID 11427289) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol.

Molecular Properties

Compound Name(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
PubChem CID11427289
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
SMILESCC(C)[C@@]1(O)CC/C=C\CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1
InChIInChI=1S/C20H37NO2/c1-15(2)20(23)11-7-6-8-12-21(14-20)19(4,5)17-10-9-16(3)13-18(17)22/h6,8,15-18,22-23H,7,9-14H2,1-5H3/b8-6-/t16-,17-,18-,20-/m1/s1
InChIKeyHDSLBTZXUYLWQF-OAKDVLGCSA-N
XLogP3.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol with MolForge

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Related Compounds

(1R,2S,5R)-2-[2-[(3aS,5S,7aS)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10518701
(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10566524
(1R,2S,5R)-2-[2-[(3aR,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10590724
(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10662543
(1R,2S,5R)-2-[2-[(3aR,5S,7aS)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10756996
(4aR,8aR)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10804684
(3S,6R,8R,10S,11S,14Z)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.6.0.03,8]hexadec-14-en-11-ol
CID 11151397
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
CID 11404105
(1R,2S,5R)-2-[2-[(5S)-2-azaspiro[4.5]dec-6-en-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11737875
(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol
CID 11759120
(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 11792094

Frequently Asked Questions

What is the IUPAC name of (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol?
The IUPAC name of (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol (CID 11427289) is (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol.
What is the SMILES notation for (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol?
The canonical SMILES for (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol is CC(C)[C@@]1(O)CC/C=C\CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1.
What is the InChIKey of (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol?
The InChIKey is HDSLBTZXUYLWQF-OAKDVLGCSA-N. The full InChI is InChI=1S/C20H37NO2/c1-15(2)20(23)11-7-6-8-12-21(14-20)19(4,5)17-10-9-16(3)13-18(17)22/h6,8,15-18,22-23H,7,9-14H2,1-5H3/b8-6-/t16-,17-,18-,20-/m1/s1.
What are the key properties of (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol?
(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol has a molecular weight of 323.52 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol is sourced from PubChem (CID 11427289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).