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

C19H31NO2 — CID 126658664

IUPAC(3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol
SMILESC=C(/C=C\C=C/C)CCO[C@H]1CCCC[C@@H]1N1CC[C@H](O)C1
InChIInChI=1S/C19H31NO2/c1-3-4-5-8-16(2)12-14-22-19-10-7-6-9-18(19)20-13-11-17(21)15-20/h3-5,8,17-19,21H,2,6-7,9-15H2,1H3/b4-3-,8-5-/t17-,18-,19-/m0/s1
InChIKeyLFSFMKBAJUBZCL-FTXGCNOMSA-N
MW305.46 g/mol
LogP3.46
Rot. Bonds7

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

(3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol (PubChem CID 126658664) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol
PubChem CID126658664
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol
SMILESC=C(/C=C\C=C/C)CCO[C@H]1CCCC[C@@H]1N1CC[C@H](O)C1
InChIInChI=1S/C19H31NO2/c1-3-4-5-8-16(2)12-14-22-19-10-7-6-9-18(19)20-13-11-17(21)15-20/h3-5,8,17-19,21H,2,6-7,9-15H2,1H3/b4-3-,8-5-/t17-,18-,19-/m0/s1
InChIKeyLFSFMKBAJUBZCL-FTXGCNOMSA-N
XLogP3.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.46
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,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol (CID 126658664) is (3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol is 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,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is LFSFMKBAJUBZCL-FTXGCNOMSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-4-5-8-16(2)12-14-22-19-10-7-6-9-18(19)20-13-11-17(21)15-20/h3-5,8,17-19,21H,2,6-7,9-15H2,1H3/b4-3-,8-5-/t17-,18-,19-/m0/s1.
What are the key properties of (3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol?
(3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 305.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 126658664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).