(Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol

C16H29NO — CID 14863810

IUPAC(Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol
SMILESCC(O)/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN12
InChIInChI=1S/C16H29NO/c1-13-10-11-15(17-12-6-9-16(13)17)8-5-3-4-7-14(2)18/h4,7,13-16,18H,3,5-6,8-12H2,1-2H3/b7-4-/t13-,14?,15-,16+/m1/s1
InChIKeyOVCNLQUMMGZZFV-ZKTZGHKTSA-N
MW251.41 g/mol
LogP3.36
Rot. Bonds5

About (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol

(Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol (PubChem CID 14863810) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol.

Molecular Properties

Compound Name(Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol
PubChem CID14863810
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol
SMILESCC(O)/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN12
InChIInChI=1S/C16H29NO/c1-13-10-11-15(17-12-6-9-16(13)17)8-5-3-4-7-14(2)18/h4,7,13-16,18H,3,5-6,8-12H2,1-2H3/b7-4-/t13-,14?,15-,16+/m1/s1
InChIKeyOVCNLQUMMGZZFV-ZKTZGHKTSA-N
XLogP3.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-(8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)hept-3-en-2-ol
CID 5372435
(3Z)-7-(8-Methyloctahydro-5-indolizinyl)-3-hepten-2-ol
CID 91715955
(Z)-9-((5R,8R,8aS)-8-Methyloctahydroindolizin-5-yl)non-5-en-2-ol
CID 91716154
(5R,Z)-5-Methyl-6-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)hexan-2-ol
CID 91721003
(4E,7R,8Z)-4,7-Dimethyl-8-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)oct-4-en-3-ol
CID 91721015
(6R,Z)-6-Methyl-7-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)heptan-2-ol
CID 91721043
7-(8-Methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)hept-3-en-2-ol
CID 586765
5-methyl-6-(8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene)hexan-2-ol
CID 86181485
(1Z)-1-(3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ylidene)propan-2-ol
CID 103971426
(1Z)-1-(2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ylidene)propan-2-ol
CID 103971446
(Z,2R)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol
CID 162988836
(2R,5R,6Z)-6-[(8R,8aS)-8-methyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
CID 177458382

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol?
The IUPAC name of (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol (CID 14863810) is (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol.
What is the SMILES notation for (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol?
The canonical SMILES for (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol is CC(O)/C=C\CCC[C@@H]1CC[C@@H](C)[C@@H]2CCCN12.
What is the InChIKey of (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol?
The InChIKey is OVCNLQUMMGZZFV-ZKTZGHKTSA-N. The full InChI is InChI=1S/C16H29NO/c1-13-10-11-15(17-12-6-9-16(13)17)8-5-3-4-7-14(2)18/h4,7,13-16,18H,3,5-6,8-12H2,1-2H3/b7-4-/t13-,14?,15-,16+/m1/s1.
What are the key properties of (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol?
(Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol has a molecular weight of 251.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]hept-3-en-2-ol is sourced from PubChem (CID 14863810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).