6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one

C22H28O7 — CID 156580371

IUPAC6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one
SMILESCC[C@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3cc(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C22H28O7/c1-5-17-22(3,25)21(2)19(24)16(28-20(21)29-17)11-9-7-6-8-10-14-12-15(26-4)13-18(23)27-14/h6-13,16-17,19-20,24-25H,5H2,1-4H3/t16-,17-,19+,20+,21+,22+/m1/s1
InChIKeyHITOGNCAEBBQJD-OLAQMGEPSA-N
MW404.46 g/mol
LogP2.43
Rot. Bonds6

About 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one

6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one (PubChem CID 156580371) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one
PubChem CID156580371
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one
SMILESCC[C@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3cc(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C22H28O7/c1-5-17-22(3,25)21(2)19(24)16(28-20(21)29-17)11-9-7-6-8-10-14-12-15(26-4)13-18(23)27-14/h6-13,16-17,19-20,24-25H,5H2,1-4H3/t16-,17-,19+,20+,21+,22+/m1/s1
InChIKeyHITOGNCAEBBQJD-OLAQMGEPSA-N
XLogP2.43
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one (CID 156580371) is 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one is CC[C@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3cc(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O.
What is the InChIKey of 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one?
The InChIKey is HITOGNCAEBBQJD-OLAQMGEPSA-N. The full InChI is InChI=1S/C22H28O7/c1-5-17-22(3,25)21(2)19(24)16(28-20(21)29-17)11-9-7-6-8-10-14-12-15(26-4)13-18(23)27-14/h6-13,16-17,19-20,24-25H,5H2,1-4H3/t16-,17-,19+,20+,21+,22+/m1/s1.
What are the key properties of 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one?
6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one has a molecular weight of 404.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxypyran-2-one is sourced from PubChem (CID 156580371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).