2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C45H81FO7 — CID 164916263

IUPAC2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1=CCC2CC1C2(C)C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C45H81FO7/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-39(48)35(33-52-44-43(51)42(50)41(49)40(32-47)53-44)30-37(46)26-23-20-17-15-14-16-19-22-25-34-28-29-36-31-38(34)45(36,2)3/h28,30,35-36,38-44,47-51H,4-27,29,31-33H2,1-3H3/b37-30+
InChIKeyYSDOPQXLHBQGGA-GGFUHWEBSA-N
MW753.13 g/mol
LogP10.01
Rot. Bonds31

About 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 164916263) has the molecular formula C45H81FO7 and a molecular weight of 753.13 g/mol. Its IUPAC name is 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID164916263
Molecular FormulaC45H81FO7
Molecular Weight753.13 g/mol
Exact Mass752.60
IUPAC Name2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1=CCC2CC1C2(C)C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C45H81FO7/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-39(48)35(33-52-44-43(51)42(50)41(49)40(32-47)53-44)30-37(46)26-23-20-17-15-14-16-19-22-25-34-28-29-36-31-38(34)45(36,2)3/h28,30,35-36,38-44,47-51H,4-27,29,31-33H2,1-3H3/b37-30+
InChIKeyYSDOPQXLHBQGGA-GGFUHWEBSA-N
XLogP10.01
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.13
LogP ≤ 510.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

Zeaxanthin bis(beta-D-glucoside)
CID 10533723
(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10904843
zeaxanthin-beta-D-glucoside
CID 10963664
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 131841426
(3R)-3-(beta-D-Glucopyranosyloxy)-beta,beta-carotene
CID 100999958
Liriopeoside A
CID 21589805
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
CID 162856668
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,5S,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-3-yl] acetate
CID 163048264
NCGC00385822-01_C21H34O10_[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside
CID 10388860
4-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanyl beta-D-glucopyranoside
CID 51136504
Tsangane L 3-glucoside
CID 73981648

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 164916263) is 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCC(O)C(/C=C(/F)CCCCCCCCCCC1=CCC2CC1C2(C)C)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YSDOPQXLHBQGGA-GGFUHWEBSA-N. The full InChI is InChI=1S/C45H81FO7/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-39(48)35(33-52-44-43(51)42(50)41(49)40(32-47)53-44)30-37(46)26-23-20-17-15-14-16-19-22-25-34-28-29-36-31-38(34)45(36,2)3/h28,30,35-36,38-44,47-51H,4-27,29,31-33H2,1-3H3/b37-30+.
What are the key properties of 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 753.13 g/mol, XLogP of 10.01, 31 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-12-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2-fluorododec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 164916263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).