(3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol

C20H33NO2 — CID 126658762

IUPAC(3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol
SMILESC/C=C\C=C/C(=C\C)CCO[C@@H]1CCCC[C@@H]1N1CC[C@H](O)C1
InChIInChI=1S/C20H33NO2/c1-3-5-6-9-17(4-2)13-15-23-20-11-8-7-10-19(20)21-14-12-18(22)16-21/h3-6,9,18-20,22H,7-8,10-16H2,1-2H3/b5-3-,9-6-,17-4+/t18-,19-,20+/m0/s1
InChIKeyYRKGCTAGBMFYFM-RLAQWZHCSA-N
MW319.49 g/mol
LogP3.85
Rot. Bonds7

About (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol

(3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol (PubChem CID 126658762) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol
PubChem CID126658762
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol
SMILESC/C=C\C=C/C(=C\C)CCO[C@@H]1CCCC[C@@H]1N1CC[C@H](O)C1
InChIInChI=1S/C20H33NO2/c1-3-5-6-9-17(4-2)13-15-23-20-11-8-7-10-19(20)21-14-12-18(22)16-21/h3-6,9,18-20,22H,7-8,10-16H2,1-2H3/b5-3-,9-6-,17-4+/t18-,19-,20+/m0/s1
InChIKeyYRKGCTAGBMFYFM-RLAQWZHCSA-N
XLogP3.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol (CID 126658762) is (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol is C/C=C\C=C/C(=C\C)CCO[C@@H]1CCCC[C@@H]1N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is YRKGCTAGBMFYFM-RLAQWZHCSA-N. The full InChI is InChI=1S/C20H33NO2/c1-3-5-6-9-17(4-2)13-15-23-20-11-8-7-10-19(20)21-14-12-18(22)16-21/h3-6,9,18-20,22H,7-8,10-16H2,1-2H3/b5-3-,9-6-,17-4+/t18-,19-,20+/m0/s1.
What are the key properties of (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
(3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 319.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R)-2-[(3Z,4Z,6Z)-3-ethylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 126658762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).