(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C18H32O14 — CID 101060857

IUPAC(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

SMILESCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

InChIInChI=1S/C18H32O14/c1-5-8(21)11(24)13(26)16(29-5)31-15-12(25)10(23)7(3-19)30-18(15)32-14-9(22)6(20)4-28-17(14)27-2/h5-26H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-/m0/s1

InChIKeySQBKRCAFKBKLGW-ZQSQYHIHSA-N

MW472.44 g/mol

LogP-5.25

Rot. Bonds6

About (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 101060857) has the molecular formula C18H32O14 and a molecular weight of 472.44 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name	(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID	101060857
Molecular Formula	C18H32O14
Molecular Weight	472.44 g/mol
Exact Mass	472.18
IUPAC Name	(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES	CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C18H32O14/c1-5-8(21)11(24)13(26)16(29-5)31-15-12(25)10(23)7(3-19)30-18(15)32-14-9(22)6(20)4-28-17(14)27-2/h5-26H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-/m0/s1
InChIKey	SQBKRCAFKBKLGW-ZQSQYHIHSA-N
XLogP	-5.25
TPSA	217.22 Å²
H-Bond Donors	8
H-Bond Acceptors	14
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	-5.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 101060857) is (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is SQBKRCAFKBKLGW-ZQSQYHIHSA-N. The full InChI is InChI=1S/C18H32O14/c1-5-8(21)11(24)13(26)16(29-5)31-15-12(25)10(23)7(3-19)30-18(15)32-14-9(22)6(20)4-28-17(14)27-2/h5-26H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-/m0/s1.

What are the key properties of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 472.44 g/mol, XLogP of -5.25, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 101060857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).