(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane

C23H43O4P — CID 124667888

IUPAC(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H]1CO1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C23H43O4P/c1-15(2)20-9-7-17(5)11-22(20)26-28(24,14-19-13-25-19)27-23-12-18(6)8-10-21(23)16(3)4/h15-23H,7-14H2,1-6H3/t17-,18-,19+,20-,21-,22-,23-/m1/s1
InChIKeyDVVLSHWEHUZOIF-GATWQZFCSA-N
MW414.57 g/mol
LogP6.53
Rot. Bonds8

About (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane

(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane (PubChem CID 124667888) has the molecular formula C23H43O4P and a molecular weight of 414.57 g/mol. Its IUPAC name is (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane
PubChem CID124667888
Molecular FormulaC23H43O4P
Molecular Weight414.57 g/mol
Exact Mass414.29
IUPAC Name(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H]1CO1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C23H43O4P/c1-15(2)20-9-7-17(5)11-22(20)26-28(24,14-19-13-25-19)27-23-12-18(6)8-10-21(23)16(3)4/h15-23H,7-14H2,1-6H3/t17-,18-,19+,20-,21-,22-,23-/m1/s1
InChIKeyDVVLSHWEHUZOIF-GATWQZFCSA-N
XLogP6.53
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) phosphono hydrogen phosphate
CID 54119875
(2S)-1-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-3-morpholin-4-ylpropan-2-ol
CID 43810859
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
[bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphinothioyldisulfanyl]-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]-sulfanylidene-λ5-phosphane
CID 11457094
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
[[(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
(1R)-1-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-2,2-dimethylpropan-1-ol
CID 124721035
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
methyl bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethanedithioate
CID 11190116
N-[ethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]prop-2-yn-1-amine
CID 102147072
3-aminopropyl (5-methyl-2-propan-2-ylcyclohexyl) phosphate
CID 59058722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane?
The IUPAC name of (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane (CID 124667888) is (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane.
What is the SMILES notation for (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane?
The canonical SMILES for (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H]1CO1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane?
The InChIKey is DVVLSHWEHUZOIF-GATWQZFCSA-N. The full InChI is InChI=1S/C23H43O4P/c1-15(2)20-9-7-17(5)11-22(20)26-28(24,14-19-13-25-19)27-23-12-18(6)8-10-21(23)16(3)4/h15-23H,7-14H2,1-6H3/t17-,18-,19+,20-,21-,22-,23-/m1/s1.
What are the key properties of (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane?
(2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane has a molecular weight of 414.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphorylmethyl]oxirane is sourced from PubChem (CID 124667888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).