[(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate

C38H76O14P4+2 — CID 167698352

IUPAC[(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate
SMILESC=C1CC[C@H]2C(CCCC2(C)C)[C@@H]1CC/C(C)=C/CO[P+](O)(O)OPO.CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/COP(O)O[P+](O)(O)O.O.O.O
InChIInChI=1S/C19H35O6P2.C19H35O5P2.3H2O/c1-17(2)11-8-6-5-7-9-12-18(3)13-10-14-19(4)15-16-24-26(20)25-27(21,22)23;1-14(11-13-23-26(21,22)24-25-20)7-9-16-15(2)8-10-18-17(16)6-5-12-19(18,3)4;;;/h5,7,11,13,15,20-23H,6,8-10,12,14,16H2,1-4H3;11,16-18,20-22,25H,2,5-10,12-13H2,1,3-4H3;3*1H2/q2*+1;;;/b7-5+,18-13+,19-15+;14-11+;;;/t;16-,17?,18+;;;/m.1.../s1
InChIKeySIDGLGUWQBNYJL-AXJRUNQBSA-N
MW880.91 g/mol
LogP8.49
Rot. Bonds22

About [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate

[(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate (PubChem CID 167698352) has the molecular formula C38H76O14P4+2 and a molecular weight of 880.91 g/mol. Its IUPAC name is [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate.

Molecular Properties

Compound Name[(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate
PubChem CID167698352
Molecular FormulaC38H76O14P4+2
Molecular Weight880.91 g/mol
Exact Mass880.42
IUPAC Name[(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate
SMILESC=C1CC[C@H]2C(CCCC2(C)C)[C@@H]1CC/C(C)=C/CO[P+](O)(O)OPO.CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/COP(O)O[P+](O)(O)O.O.O.O
InChIInChI=1S/C19H35O6P2.C19H35O5P2.3H2O/c1-17(2)11-8-6-5-7-9-12-18(3)13-10-14-19(4)15-16-24-26(20)25-27(21,22)23;1-14(11-13-23-26(21,22)24-25-20)7-9-16-15(2)8-10-18-17(16)6-5-12-19(18,3)4;;;/h5,7,11,13,15,20-23H,6,8-10,12,14,16H2,1-4H3;11,16-18,20-22,25H,2,5-10,12-13H2,1,3-4H3;3*1H2/q2*+1;;;/b7-5+,18-13+,19-15+;14-11+;;;/t;16-,17?,18+;;;/m.1.../s1
InChIKeySIDGLGUWQBNYJL-AXJRUNQBSA-N
XLogP8.49
TPSA273.03 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.91
LogP ≤ 58.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?
The IUPAC name of [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate (CID 167698352) is [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate.
What is the SMILES notation for [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?
The canonical SMILES for [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate is C=C1CC[C@H]2C(CCCC2(C)C)[C@@H]1CC/C(C)=C/CO[P+](O)(O)OPO.CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/COP(O)O[P+](O)(O)O.O.O.O.
What is the InChIKey of [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?
The InChIKey is SIDGLGUWQBNYJL-AXJRUNQBSA-N. The full InChI is InChI=1S/C19H35O6P2.C19H35O5P2.3H2O/c1-17(2)11-8-6-5-7-9-12-18(3)13-10-14-19(4)15-16-24-26(20)25-27(21,22)23;1-14(11-13-23-26(21,22)24-25-20)7-9-16-15(2)8-10-18-17(16)6-5-12-19(18,3)4;;;/h5,7,11,13,15,20-23H,6,8-10,12,14,16H2,1-4H3;11,16-18,20-22,25H,2,5-10,12-13H2,1,3-4H3;3*1H2/q2*+1;;;/b7-5+,18-13+,19-15+;14-11+;;;/t;16-,17?,18+;;;/m.1.../s1.
What are the key properties of [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?
[(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate has a molecular weight of 880.91 g/mol, XLogP of 8.49, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate is sourced from PubChem (CID 167698352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).