2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate

C21H33O4P — CID 174245778

IUPAC2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate
SMILESCCOP(=O)(OC1Cc2ccccc2C1)OC1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C21H33O4P/c1-5-23-26(22,24-19-13-17-8-6-7-9-18(17)14-19)25-21-12-16(4)10-11-20(21)15(2)3/h6-9,15-16,19-21H,5,10-14H2,1-4H3/t16-,20+,21?,26?/m0/s1
InChIKeyYERHJRROAAZFAU-WQOJKFBHSA-N
MW380.47 g/mol
LogP5.79
Rot. Bonds7

About 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate

2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate (PubChem CID 174245778) has the molecular formula C21H33O4P and a molecular weight of 380.47 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate
PubChem CID174245778
Molecular FormulaC21H33O4P
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate
SMILESCCOP(=O)(OC1Cc2ccccc2C1)OC1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C21H33O4P/c1-5-23-26(22,24-19-13-17-8-6-7-9-18(17)14-19)25-21-12-16(4)10-11-20(21)15(2)3/h6-9,15-16,19-21H,5,10-14H2,1-4H3/t16-,20+,21?,26?/m0/s1
InChIKeyYERHJRROAAZFAU-WQOJKFBHSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11604696
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
CID 46702321
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11864676
4-ethoxy-N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11914102
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-phenylmethanamine
CID 11909076
ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenyl-sulfanylidene-λ5-phosphane
CID 23415856

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate (CID 174245778) is 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate is CCOP(=O)(OC1Cc2ccccc2C1)OC1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate?
The InChIKey is YERHJRROAAZFAU-WQOJKFBHSA-N. The full InChI is InChI=1S/C21H33O4P/c1-5-23-26(22,24-19-13-17-8-6-7-9-18(17)14-19)25-21-12-16(4)10-11-20(21)15(2)3/h6-9,15-16,19-21H,5,10-14H2,1-4H3/t16-,20+,21?,26?/m0/s1.
What are the key properties of 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate?
2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate has a molecular weight of 380.47 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-yl ethyl [(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] phosphate is sourced from PubChem (CID 174245778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).