(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol

C28H36O10 — CID 144652836

IUPAC(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol
SMILESCc1cc(C2CC2c2ccc([C@H]3OC(CO)[C@@H](O)C(O)C3O)cc2)ccc1[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C28H36O10/c1-12-8-15(6-7-16(12)28-26(36)24(34)22(32)20(11-30)38-28)18-9-17(18)13-2-4-14(5-3-13)27-25(35)23(33)21(31)19(10-29)37-27/h2-8,17-36H,9-11H2,1H3/t17?,18?,19?,20?,21-,22-,23?,24?,25?,26?,27-,28-/m1/s1
InChIKeyQKTUKGWZGLISPS-WSRGJAORSA-N
MW532.59 g/mol
LogP-0.70
Rot. Bonds6

About (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol

(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol (PubChem CID 144652836) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol
PubChem CID144652836
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol
SMILESCc1cc(C2CC2c2ccc([C@H]3OC(CO)[C@@H](O)C(O)C3O)cc2)ccc1[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C28H36O10/c1-12-8-15(6-7-16(12)28-26(36)24(34)22(32)20(11-30)38-28)18-9-17(18)13-2-4-14(5-3-13)27-25(35)23(33)21(31)19(10-29)37-27/h2-8,17-36H,9-11H2,1H3/t17?,18?,19?,20?,21-,22-,23?,24?,25?,26?,27-,28-/m1/s1
InChIKeyQKTUKGWZGLISPS-WSRGJAORSA-N
XLogP-0.70
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 5-0.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238431
2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123511066
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one
CID 144652822
(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652880
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol (CID 144652836) is (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol is Cc1cc(C2CC2c2ccc([C@H]3OC(CO)[C@@H](O)C(O)C3O)cc2)ccc1[C@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol?
The InChIKey is QKTUKGWZGLISPS-WSRGJAORSA-N. The full InChI is InChI=1S/C28H36O10/c1-12-8-15(6-7-16(12)28-26(36)24(34)22(32)20(11-30)38-28)18-9-17(18)13-2-4-14(5-3-13)27-25(35)23(33)21(31)19(10-29)37-27/h2-8,17-36H,9-11H2,1H3/t17?,18?,19?,20?,21-,22-,23?,24?,25?,26?,27-,28-/m1/s1.
What are the key properties of (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol?
(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol has a molecular weight of 532.59 g/mol, XLogP of -0.70, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 144652836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).