[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate

C20H40O7P2 — CID 166980234

IUPAC[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate
SMILESCC(CCOP(=O)(O)OP(=O)(O)O)CCC1C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C20H40O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h15-18H,6-14H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyCFYNQQMSXSOLLY-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.90
Rot. Bonds9

About [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate

[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate (PubChem CID 166980234) has the molecular formula C20H40O7P2 and a molecular weight of 454.48 g/mol. Its IUPAC name is [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate
PubChem CID166980234
Molecular FormulaC20H40O7P2
Molecular Weight454.48 g/mol
Exact Mass454.22
IUPAC Name[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate
SMILESCC(CCOP(=O)(O)OP(=O)(O)O)CCC1C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C20H40O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h15-18H,6-14H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyCFYNQQMSXSOLLY-UHFFFAOYSA-N
XLogP5.90
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate?
The IUPAC name of [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate (CID 166980234) is [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate.
What is the SMILES notation for [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate?
The canonical SMILES for [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate is CC(CCOP(=O)(O)OP(=O)(O)O)CCC1C(C)CCC2C(C)(C)CCCC12C.
What is the InChIKey of [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate?
The InChIKey is CFYNQQMSXSOLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h15-18H,6-14H2,1-5H3,(H,24,25)(H2,21,22,23).
What are the key properties of [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate?
[5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate has a molecular weight of 454.48 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentyl] phosphono hydrogen phosphate is sourced from PubChem (CID 166980234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).