(5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane

C27H49NO2 — CID 145021637

IUPAC(5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane
SMILESCC.CC.CCCC/C=C\CO[C@H]1CCc2cc([C@H](CN)CCCCO)ccc2C1
InChIInChI=1S/C23H37NO2.2C2H6/c1-2-3-4-5-8-15-26-23-13-12-19-16-20(10-11-21(19)17-23)22(18-24)9-6-7-14-25;2*1-2/h5,8,10-11,16,22-23,25H,2-4,6-7,9,12-15,17-18,24H2,1H3;2*1-2H3/b8-5-;;/t22-,23-;;/m0../s1
InChIKeyOOMCDGGIHHXSTQ-ODJRUYGUSA-N
MW419.69 g/mol
LogP6.56
Rot. Bonds12

About (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane

(5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane (PubChem CID 145021637) has the molecular formula C27H49NO2 and a molecular weight of 419.69 g/mol. Its IUPAC name is (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane.

Molecular Properties

Compound Name(5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane
PubChem CID145021637
Molecular FormulaC27H49NO2
Molecular Weight419.69 g/mol
Exact Mass419.38
IUPAC Name(5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane
SMILESCC.CC.CCCC/C=C\CO[C@H]1CCc2cc([C@H](CN)CCCCO)ccc2C1
InChIInChI=1S/C23H37NO2.2C2H6/c1-2-3-4-5-8-15-26-23-13-12-19-16-20(10-11-21(19)17-23)22(18-24)9-6-7-14-25;2*1-2/h5,8,10-11,16,22-23,25H,2-4,6-7,9,12-15,17-18,24H2,1H3;2*1-2H3/b8-5-;;/t22-,23-;;/m0../s1
InChIKeyOOMCDGGIHHXSTQ-ODJRUYGUSA-N
XLogP6.56
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.69
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane?
The IUPAC name of (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane (CID 145021637) is (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane.
What is the SMILES notation for (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane?
The canonical SMILES for (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane is CC.CC.CCCC/C=C\CO[C@H]1CCc2cc([C@H](CN)CCCCO)ccc2C1.
What is the InChIKey of (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane?
The InChIKey is OOMCDGGIHHXSTQ-ODJRUYGUSA-N. The full InChI is InChI=1S/C23H37NO2.2C2H6/c1-2-3-4-5-8-15-26-23-13-12-19-16-20(10-11-21(19)17-23)22(18-24)9-6-7-14-25;2*1-2/h5,8,10-11,16,22-23,25H,2-4,6-7,9,12-15,17-18,24H2,1H3;2*1-2H3/b8-5-;;/t22-,23-;;/m0../s1.
What are the key properties of (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane?
(5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane has a molecular weight of 419.69 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane is sourced from PubChem (CID 145021637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).