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

C27H44NO5P — CID 131953633

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCC1(C)CC(OC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)CC(C)(C)C1
InChIInChI=1S/C27H44NO5P/c1-25(2)14-24(15-26(3,4)17-25)32-16-19-5-6-21-12-22(8-7-20(21)11-19)23-9-10-27(28,13-23)18-33-34(29,30)31/h7-8,12,19,23-24H,5-6,9-11,13-18,28H2,1-4H3,(H2,29,30,31)/t19-,23+,27-/m1/s1
InChIKeyTVVZUINHCYQMNU-VQEMNGCCSA-N
MW493.63 g/mol
LogP5.49
Rot. Bonds7

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

[(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953633) has the molecular formula C27H44NO5P and a molecular weight of 493.63 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953633
Molecular FormulaC27H44NO5P
Molecular Weight493.63 g/mol
Exact Mass493.30
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCC1(C)CC(OC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)CC(C)(C)C1
InChIInChI=1S/C27H44NO5P/c1-25(2)14-24(15-26(3,4)17-25)32-16-19-5-6-21-12-22(8-7-20(21)11-19)23-9-10-27(28,13-23)18-33-34(29,30)31/h7-8,12,19,23-24H,5-6,9-11,13-18,28H2,1-4H3,(H2,29,30,31)/t19-,23+,27-/m1/s1
InChIKeyTVVZUINHCYQMNU-VQEMNGCCSA-N
XLogP5.49
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953633) is [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is CC1(C)CC(OC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)CC(C)(C)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is TVVZUINHCYQMNU-VQEMNGCCSA-N. The full InChI is InChI=1S/C27H44NO5P/c1-25(2)14-24(15-26(3,4)17-25)32-16-19-5-6-21-12-22(8-7-20(21)11-19)23-9-10-27(28,13-23)18-33-34(29,30)31/h7-8,12,19,23-24H,5-6,9-11,13-18,28H2,1-4H3,(H2,29,30,31)/t19-,23+,27-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 493.63 g/mol, XLogP of 5.49, 7 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-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).