[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C23H36NO5P — CID 138106709

IUPAC[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCC/C=C\CO[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C23H36NO5P/c1-2-3-4-5-6-13-28-22-10-9-18-14-19(7-8-20(18)15-22)21-11-12-23(24,16-21)17-29-30(25,26)27/h5-8,14,21-22H,2-4,9-13,15-17,24H2,1H3,(H2,25,26,27)/b6-5-/t21-,22-,23+/m0/s1
InChIKeyPYQXNJHJPZRVRT-TVEGHEFWSA-N
MW437.52 g/mol
LogP4.38
Rot. Bonds10

About [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 138106709) has the molecular formula C23H36NO5P and a molecular weight of 437.52 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID138106709
Molecular FormulaC23H36NO5P
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCC/C=C\CO[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C23H36NO5P/c1-2-3-4-5-6-13-28-22-10-9-18-14-19(7-8-20(18)15-22)21-11-12-23(24,16-21)17-29-30(25,26)27/h5-8,14,21-22H,2-4,9-13,15-17,24H2,1H3,(H2,25,26,27)/b6-5-/t21-,22-,23+/m0/s1
InChIKeyPYQXNJHJPZRVRT-TVEGHEFWSA-N
XLogP4.38
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953771
[(1R,3S)-1-amino-3-[(6S)-6-(propylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953642
[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953678
[(1S,3S)-1-amino-3-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 118877560
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
[(1R,3R)-1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
CID 131953569
[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953626
[(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 118877557
[(1S)-3-[(6S)-6-[(E)-hex-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl carbamate
CID 145021507
[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106758
[(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953615
(5R)-6-amino-5-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol;ethane
CID 145021637

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 138106709) is [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is CCCC/C=C\CO[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is PYQXNJHJPZRVRT-TVEGHEFWSA-N. The full InChI is InChI=1S/C23H36NO5P/c1-2-3-4-5-6-13-28-22-10-9-18-14-19(7-8-20(18)15-22)21-11-12-23(24,16-21)17-29-30(25,26)27/h5-8,14,21-22H,2-4,9-13,15-17,24H2,1H3,(H2,25,26,27)/b6-5-/t21-,22-,23+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 437.52 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 138106709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).