(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol

C30H48O7 — CID 71085361

IUPAC(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol
SMILESCCCCCC(C)(CO)OC1=CC=C(CC2=C(C)CCC([C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)=C2)C(C)C1C
InChIInChI=1S/C30H48O7/c1-6-7-8-13-30(5,17-32)37-24-12-11-21(19(3)20(24)4)14-23-15-22(10-9-18(23)2)29-28(35)27(34)26(33)25(16-31)36-29/h11-12,15,19-20,25-29,31-35H,6-10,13-14,16-17H2,1-5H3/t19?,20?,25-,26-,27?,28-,29+,30?/m1/s1
InChIKeyGFKRMALFHFNEFK-ZSUYGXLFSA-N
MW520.71 g/mol
LogP3.70
Rot. Bonds11

About (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol

(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol (PubChem CID 71085361) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol
PubChem CID71085361
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol
SMILESCCCCCC(C)(CO)OC1=CC=C(CC2=C(C)CCC([C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)=C2)C(C)C1C
InChIInChI=1S/C30H48O7/c1-6-7-8-13-30(5,17-32)37-24-12-11-21(19(3)20(24)4)14-23-15-22(10-9-18(23)2)29-28(35)27(34)26(33)25(16-31)36-29/h11-12,15,19-20,25-29,31-35H,6-10,13-14,16-17H2,1-5H3/t19?,20?,25-,26-,27?,28-,29+,30?/m1/s1
InChIKeyGFKRMALFHFNEFK-ZSUYGXLFSA-N
XLogP3.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol (CID 71085361) is (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol is CCCCCC(C)(CO)OC1=CC=C(CC2=C(C)CCC([C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)=C2)C(C)C1C.
What is the InChIKey of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol?
The InChIKey is GFKRMALFHFNEFK-ZSUYGXLFSA-N. The full InChI is InChI=1S/C30H48O7/c1-6-7-8-13-30(5,17-32)37-24-12-11-21(19(3)20(24)4)14-23-15-22(10-9-18(23)2)29-28(35)27(34)26(33)25(16-31)36-29/h11-12,15,19-20,25-29,31-35H,6-10,13-14,16-17H2,1-5H3/t19?,20?,25-,26-,27?,28-,29+,30?/m1/s1.
What are the key properties of (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol?
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol has a molecular weight of 520.71 g/mol, XLogP of 3.70, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-(1-hydroxy-2-methylheptan-2-yl)oxy-5,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-4-methylcyclohexa-1,3-dien-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 71085361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).