(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol

C24H31O5P — CID 11913523

IUPAC(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccccc1)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H31O5P/c1-16(2)20-11-9-17(3)13-22(20)29-30(26,19-7-5-4-6-8-19)24(25)18-10-12-21-23(14-18)28-15-27-21/h4-8,10,12,14,16-17,20,22,24-25H,9,11,13,15H2,1-3H3/t17-,20-,22+,24-,30-/m0/s1
InChIKeyFDBXCQIAUYDMBI-UFHZPAMCSA-N
MW430.48 g/mol
LogP5.49
Rot. Bonds6

About (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol

(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol (PubChem CID 11913523) has the molecular formula C24H31O5P and a molecular weight of 430.48 g/mol. Its IUPAC name is (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol.

Molecular Properties

Compound Name(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol
PubChem CID11913523
Molecular FormulaC24H31O5P
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC Name(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccccc1)[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H31O5P/c1-16(2)20-11-9-17(3)13-22(20)29-30(26,19-7-5-4-6-8-19)24(25)18-10-12-21-23(14-18)28-15-27-21/h4-8,10,12,14,16-17,20,22,24-25H,9,11,13,15H2,1-3H3/t17-,20-,22+,24-,30-/m0/s1
InChIKeyFDBXCQIAUYDMBI-UFHZPAMCSA-N
XLogP5.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 51458648
(R)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124722836
(3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol
CID 3392793
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124759499
(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
CID 11881737
(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol
CID 98342119
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline
CID 124775047
(R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 42427819
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxybenzene
CID 46702319
1,4-bis[[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxy]benzene
CID 102226548
(R)-[4-(dimethylamino)phenyl]-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124724089

Frequently Asked Questions

What is the IUPAC name of (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol?
The IUPAC name of (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol (CID 11913523) is (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol.
What is the SMILES notation for (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol?
The canonical SMILES for (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol is CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@@](=O)(c1ccccc1)[C@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol?
The InChIKey is FDBXCQIAUYDMBI-UFHZPAMCSA-N. The full InChI is InChI=1S/C24H31O5P/c1-16(2)20-11-9-17(3)13-22(20)29-30(26,19-7-5-4-6-8-19)24(25)18-10-12-21-23(14-18)28-15-27-21/h4-8,10,12,14,16-17,20,22,24-25H,9,11,13,15H2,1-3H3/t17-,20-,22+,24-,30-/m0/s1.
What are the key properties of (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol?
(S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol has a molecular weight of 430.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1,3-benzodioxol-5-yl-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methanol is sourced from PubChem (CID 11913523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).