(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one

C21H36O8P2 — CID 158187579

IUPAC(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one
SMILESCC#CC[C@H](C)C(=O)CP(=O)(OC)OC.CCC#CC[C@H](C)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H19O4P.C10H17O4P/c1-5-6-7-8-10(2)11(12)9-16(13,14-3)15-4;1-5-6-7-9(2)10(11)8-15(12,13-3)14-4/h10H,5,8-9H2,1-4H3;9H,7-8H2,1-4H3/t10-;9-/m00/s1
InChIKeyFZIIQKINRSVTEF-CORIKADDSA-N
MW478.46 g/mol
LogP4.57
Rot. Bonds12

About (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one

(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one (PubChem CID 158187579) has the molecular formula C21H36O8P2 and a molecular weight of 478.46 g/mol. Its IUPAC name is (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one.

Molecular Properties

Compound Name(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one
PubChem CID158187579
Molecular FormulaC21H36O8P2
Molecular Weight478.46 g/mol
Exact Mass478.19
IUPAC Name(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one
SMILESCC#CC[C@H](C)C(=O)CP(=O)(OC)OC.CCC#CC[C@H](C)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H19O4P.C10H17O4P/c1-5-6-7-8-10(2)11(12)9-16(13,14-3)15-4;1-5-6-7-9(2)10(11)8-15(12,13-3)14-4/h10H,5,8-9H2,1-4H3;9H,7-8H2,1-4H3/t10-;9-/m00/s1
InChIKeyFZIIQKINRSVTEF-CORIKADDSA-N
XLogP4.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[methoxy(methyl)phosphoryl]-3-methyloct-5-yn-2-one
CID 118908986
(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate
CID 141427058
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one
CID 23636318
1-dimethoxyphosphoryl-3-ethylhexan-2-one
CID 21328894
hept-4-yn-2-yl methyl carbonate
CID 139642735
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
(4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one
CID 135056396
(E)-1-dimethoxyphosphoryl-3-methyl-6-phenylhex-5-en-2-one
CID 129208127
1-dimethoxyphosphoryl-3-fluorononan-2-one
CID 15003083
(2S)-hept-4-yn-2-ol
CID 7568791
2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid
CID 88549503

Frequently Asked Questions

What is the IUPAC name of (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one?
The IUPAC name of (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one (CID 158187579) is (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one.
What is the SMILES notation for (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one?
The canonical SMILES for (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one is CC#CC[C@H](C)C(=O)CP(=O)(OC)OC.CCC#CC[C@H](C)C(=O)CP(=O)(OC)OC.
What is the InChIKey of (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one?
The InChIKey is FZIIQKINRSVTEF-CORIKADDSA-N. The full InChI is InChI=1S/C11H19O4P.C10H17O4P/c1-5-6-7-8-10(2)11(12)9-16(13,14-3)15-4;1-5-6-7-9(2)10(11)8-15(12,13-3)14-4/h10H,5,8-9H2,1-4H3;9H,7-8H2,1-4H3/t10-;9-/m00/s1.
What are the key properties of (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one?
(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one has a molecular weight of 478.46 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one is sourced from PubChem (CID 158187579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).