(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

C14H17NO8 — CID 11638444

IUPAC(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
SMILESCOc1ccc(N2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]32)c(O)c1
InChIInChI=1S/C14H17NO8/c1-21-6-2-3-7(8(17)4-6)15-13-12(23-14(15)20)11(19)10(18)9(5-16)22-13/h2-4,9-13,16-19H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyVFHXJBGPZUFKGZ-UJPOAAIJSA-N
MW327.29 g/mol
LogP-0.83
Rot. Bonds3

About (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one (PubChem CID 11638444) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
PubChem CID11638444
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
SMILESCOc1ccc(N2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]32)c(O)c1
InChIInChI=1S/C14H17NO8/c1-21-6-2-3-7(8(17)4-6)15-13-12(23-14(15)20)11(19)10(18)9(5-16)22-13/h2-4,9-13,16-19H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyVFHXJBGPZUFKGZ-UJPOAAIJSA-N
XLogP-0.83
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one with MolForge

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Related Compounds

6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
CID 22297162
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307
5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163007241
(4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 16758047
(2R,3R,4R,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 92843974
(2S,3S,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162913795
1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone
CID 70024043
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
CID 135698880
(2R)-3-(2-hydroxy-4-methoxyphenyl)-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2H-furan-5-one
CID 163185080
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one
CID 54697114
5-hydroxy-3,7-dimethoxy-2-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163032488

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one (CID 11638444) is (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one is COc1ccc(N2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]32)c(O)c1.
What is the InChIKey of (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
The InChIKey is VFHXJBGPZUFKGZ-UJPOAAIJSA-N. The full InChI is InChI=1S/C14H17NO8/c1-21-6-2-3-7(8(17)4-6)15-13-12(23-14(15)20)11(19)10(18)9(5-16)22-13/h2-4,9-13,16-19H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one has a molecular weight of 327.29 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 11638444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).