(3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one

C16H28O13 — CID 139759910

IUPAC(3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one
SMILESC[C@@H]1OC(C(O)(C(=O)[C@H](O)[C@H](O)CO)C2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O13/c1-4-7(20)10(23)12(25)15(29-4)16(27,13(26)9(22)5(18)2-17)14-11(24)8(21)6(19)3-28-14/h4-12,14-15,17-25,27H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12+,14?,15?,16?/m0/s1
InChIKeySFGBKULPRVUFJZ-CYMJVYGZSA-N
MW428.39 g/mol
LogP-6.65
Rot. Bonds6

About (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one

(3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one (PubChem CID 139759910) has the molecular formula C16H28O13 and a molecular weight of 428.39 g/mol. Its IUPAC name is (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one.

Molecular Properties

Compound Name(3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one
PubChem CID139759910
Molecular FormulaC16H28O13
Molecular Weight428.39 g/mol
Exact Mass428.15
IUPAC Name(3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one
SMILESC[C@@H]1OC(C(O)(C(=O)[C@H](O)[C@H](O)CO)C2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O13/c1-4-7(20)10(23)12(25)15(29-4)16(27,13(26)9(22)5(18)2-17)14-11(24)8(21)6(19)3-28-14/h4-12,14-15,17-25,27H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12+,14?,15?,16?/m0/s1
InChIKeySFGBKULPRVUFJZ-CYMJVYGZSA-N
XLogP-6.65
TPSA237.83 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.39
LogP ≤ 5-6.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one?
The IUPAC name of (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one (CID 139759910) is (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one.
What is the SMILES notation for (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one?
The canonical SMILES for (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one is C[C@@H]1OC(C(O)(C(=O)[C@H](O)[C@H](O)CO)C2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one?
The InChIKey is SFGBKULPRVUFJZ-CYMJVYGZSA-N. The full InChI is InChI=1S/C16H28O13/c1-4-7(20)10(23)12(25)15(29-4)16(27,13(26)9(22)5(18)2-17)14-11(24)8(21)6(19)3-28-14/h4-12,14-15,17-25,27H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12+,14?,15?,16?/m0/s1.
What are the key properties of (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one?
(3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one has a molecular weight of 428.39 g/mol, XLogP of -6.65, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1,3,4,5-tetrahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pentan-2-one is sourced from PubChem (CID 139759910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).