2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C27H50O7 — CID 59904345

IUPAC2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(C)C(O)C(C)=CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)CC(C)CC(C)CC
InChIInChI=1S/C27H50O7/c1-9-15(3)11-16(4)12-19(7)26(20(8)13-18(6)22(29)17(5)10-2)34-27-25(32)24(31)23(30)21(14-28)33-27/h10,13,15-17,19-32H,2,9,11-12,14H2,1,3-8H3
InChIKeySTKCRVLEEBTQCV-UHFFFAOYSA-N
MW486.69 g/mol
LogP3.04
Rot. Bonds14

About 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59904345) has the molecular formula C27H50O7 and a molecular weight of 486.69 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59904345
Molecular FormulaC27H50O7
Molecular Weight486.69 g/mol
Exact Mass486.36
IUPAC Name2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(C)C(O)C(C)=CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)CC(C)CC(C)CC
InChIInChI=1S/C27H50O7/c1-9-15(3)11-16(4)12-19(7)26(20(8)13-18(6)22(29)17(5)10-2)34-27-25(32)24(31)23(30)21(14-28)33-27/h10,13,15-17,19-32H,2,9,11-12,14H2,1,3-8H3
InChIKeySTKCRVLEEBTQCV-UHFFFAOYSA-N
XLogP3.04
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ncgc00380684-01_C16H28O7_
CID 56776223
(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
(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol
CID 9876222
Terpineol-O-glucopyranoside
CID 170151
2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
CID 73745655
L-Citronellol glucoside
CID 14239337
Betulalbuside A
CID 10382095
[(2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
CID 10581222
Staphylionoside E
CID 11211418
(3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57503920
umbellacins G
CID 11501422
zeaxanthin-beta-D-glucoside
CID 10963664

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59904345) is 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=CC(C)C(O)C(C)=CC(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)CC(C)CC(C)CC.
What is the InChIKey of 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is STKCRVLEEBTQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O7/c1-9-15(3)11-16(4)12-19(7)26(20(8)13-18(6)22(29)17(5)10-2)34-27-25(32)24(31)23(30)21(14-28)33-27/h10,13,15-17,19-32H,2,9,11-12,14H2,1,3-8H3.
What are the key properties of 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 486.69 g/mol, XLogP of 3.04, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-1,5-dien-8-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59904345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).