(2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane

C18H36P2 — CID 140850135

IUPAC(2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane
SMILESC[C@H]1CCCC[C@H](C)P1CCP1[C@@H](C)CCCC[C@@H]1C
InChIInChI=1S/C18H36P2/c1-15-9-5-6-10-16(2)19(15)13-14-20-17(3)11-7-8-12-18(20)4/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18-/m0/s1
InChIKeyXIIYQJISMNWUIT-XSLAGTTESA-N
MW314.43 g/mol
LogP6.65
Rot. Bonds3

About (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane

(2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane (PubChem CID 140850135) has the molecular formula C18H36P2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane.

Molecular Properties

Compound Name(2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane
PubChem CID140850135
Molecular FormulaC18H36P2
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC Name(2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane
SMILESC[C@H]1CCCC[C@H](C)P1CCP1[C@@H](C)CCCC[C@@H]1C
InChIInChI=1S/C18H36P2/c1-15-9-5-6-10-16(2)19(15)13-14-20-17(3)11-7-8-12-18(20)4/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18-/m0/s1
InChIKeyXIIYQJISMNWUIT-XSLAGTTESA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane?
The IUPAC name of (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane (CID 140850135) is (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane.
What is the SMILES notation for (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane?
The canonical SMILES for (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane is C[C@H]1CCCC[C@H](C)P1CCP1[C@@H](C)CCCC[C@@H]1C.
What is the InChIKey of (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane?
The InChIKey is XIIYQJISMNWUIT-XSLAGTTESA-N. The full InChI is InChI=1S/C18H36P2/c1-15-9-5-6-10-16(2)19(15)13-14-20-17(3)11-7-8-12-18(20)4/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane?
(2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane has a molecular weight of 314.43 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-1-[2-[(2S,7S)-2,7-dimethylphosphepan-1-yl]ethyl]-2,7-dimethylphosphepane is sourced from PubChem (CID 140850135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).