[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate

C27H47O5P — CID 11600375

IUPAC[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
SMILESCc1cc(OP(=O)(O)O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C27H47O5P/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(32-33(28,29)30)18-23(5)26(24)31-27/h18-22H,7-17H2,1-6H3,(H2,28,29,30)
InChIKeyWXZNTTGHRUCCDT-UHFFFAOYSA-N
MW482.64 g/mol
LogP7.99
Rot. Bonds14

About [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate

[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate (PubChem CID 11600375) has the molecular formula C27H47O5P and a molecular weight of 482.64 g/mol. Its IUPAC name is [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
PubChem CID11600375
Molecular FormulaC27H47O5P
Molecular Weight482.64 g/mol
Exact Mass482.32
IUPAC Name[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
SMILESCc1cc(OP(=O)(O)O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C27H47O5P/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(32-33(28,29)30)18-23(5)26(24)31-27/h18-22H,7-17H2,1-6H3,(H2,28,29,30)
InChIKeyWXZNTTGHRUCCDT-UHFFFAOYSA-N
XLogP7.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
CID 164511032
phosphoric acid;(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174558710
(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101108778
(2S,5S)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67477790
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile
CID 138534201
[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 162861566
2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71560701
(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 53393643
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24862380
disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
CID 66561808
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate
CID 101108771
[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771

Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate?
The IUPAC name of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate (CID 11600375) is [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate.
What is the SMILES notation for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate?
The canonical SMILES for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate is Cc1cc(OP(=O)(O)O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate?
The InChIKey is WXZNTTGHRUCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47O5P/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(32-33(28,29)30)18-23(5)26(24)31-27/h18-22H,7-17H2,1-6H3,(H2,28,29,30).
What are the key properties of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate?
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate has a molecular weight of 482.64 g/mol, XLogP of 7.99, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate is sourced from PubChem (CID 11600375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).