(3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one

C22H26O7 — CID 100999011

IUPAC(3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
SMILESC=C[C@H]1[C@H](O)OC=C2C(=O)O[C@@H](CC(=O)C[C@@H](O)CCc3ccc(O)cc3)C[C@H]21
InChIInChI=1S/C22H26O7/c1-2-18-19-11-17(29-22(27)20(19)12-28-21(18)26)10-16(25)9-15(24)8-5-13-3-6-14(23)7-4-13/h2-4,6-7,12,15,17-19,21,23-24,26H,1,5,8-11H2/t15-,17-,18+,19-,21+/m0/s1
InChIKeyMDFAEFBHZHLOHV-YLCUBWEDSA-N
MW402.44 g/mol
LogP2.00
Rot. Bonds8

About (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one

(3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one (PubChem CID 100999011) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one.

Molecular Properties

Compound Name(3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
PubChem CID100999011
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
SMILESC=C[C@H]1[C@H](O)OC=C2C(=O)O[C@@H](CC(=O)C[C@@H](O)CCc3ccc(O)cc3)C[C@H]21
InChIInChI=1S/C22H26O7/c1-2-18-19-11-17(29-22(27)20(19)12-28-21(18)26)10-16(25)9-15(24)8-5-13-3-6-14(23)7-4-13/h2-4,6-7,12,15,17-19,21,23-24,26H,1,5,8-11H2/t15-,17-,18+,19-,21+/m0/s1
InChIKeyMDFAEFBHZHLOHV-YLCUBWEDSA-N
XLogP2.00
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
The IUPAC name of (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one (CID 100999011) is (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one.
What is the SMILES notation for (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
The canonical SMILES for (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one is C=C[C@H]1[C@H](O)OC=C2C(=O)O[C@@H](CC(=O)C[C@@H](O)CCc3ccc(O)cc3)C[C@H]21.
What is the InChIKey of (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
The InChIKey is MDFAEFBHZHLOHV-YLCUBWEDSA-N. The full InChI is InChI=1S/C22H26O7/c1-2-18-19-11-17(29-22(27)20(19)12-28-21(18)26)10-16(25)9-15(24)8-5-13-3-6-14(23)7-4-13/h2-4,6-7,12,15,17-19,21,23-24,26H,1,5,8-11H2/t15-,17-,18+,19-,21+/m0/s1.
What are the key properties of (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one?
(3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one has a molecular weight of 402.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5R,6R)-5-ethenyl-6-hydroxy-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one is sourced from PubChem (CID 100999011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).