(3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol

C27H42O6 — CID 70988042

IUPAC(3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol
SMILESCCC/C=C\C/C=C\CCCCCCCc1cccc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)c1
InChIInChI=1S/C27H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)32-27-26(31)25(30)24(29)23(20-28)33-27/h4-5,7-8,15,17-19,23-31H,2-3,6,9-14,16,20H2,1H3/b5-4-,8-7-/t23?,24-,25?,26?,27-/m1/s1
InChIKeyXQXVLAOFENRZMI-WOWYNBPASA-N
MW462.63 g/mol
LogP4.05
Rot. Bonds15

About (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol

(3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol (PubChem CID 70988042) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol
PubChem CID70988042
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name(3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol
SMILESCCC/C=C\C/C=C\CCCCCCCc1cccc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)c1
InChIInChI=1S/C27H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)32-27-26(31)25(30)24(29)23(20-28)33-27/h4-5,7-8,15,17-19,23-31H,2-3,6,9-14,16,20H2,1H3/b5-4-,8-7-/t23?,24-,25?,26?,27-/m1/s1
InChIKeyXQXVLAOFENRZMI-WOWYNBPASA-N
XLogP4.05
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol
CID 91544961
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-octylphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749339
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341
N-[(2S,3S,4S,5R,6R)-2-(3-ethylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124722065
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
CID 175319067

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol (CID 70988042) is (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol is CCC/C=C\C/C=C\CCCCCCCc1cccc(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)c1.
What is the InChIKey of (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is XQXVLAOFENRZMI-WOWYNBPASA-N. The full InChI is InChI=1S/C27H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)32-27-26(31)25(30)24(29)23(20-28)33-27/h4-5,7-8,15,17-19,23-31H,2-3,6,9-14,16,20H2,1H3/b5-4-,8-7-/t23?,24-,25?,26?,27-/m1/s1.
What are the key properties of (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol?
(3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 462.63 g/mol, XLogP of 4.05, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 70988042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).