(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one

C21H29NO4 — CID 16726689

IUPAC(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one
SMILESCC[C@@H](C)/C=C/C=C/C=C(\C)[C@@H]1Oc2ccn(OC)c(=O)c2[C@@H](O)[C@H]1C
InChIInChI=1S/C21H29NO4/c1-6-14(2)10-8-7-9-11-15(3)20-16(4)19(23)18-17(26-20)12-13-22(25-5)21(18)24/h7-14,16,19-20,23H,6H2,1-5H3/b9-7+,10-8+,15-11+/t14-,16-,19+,20+/m1/s1
InChIKeyASUFHYQPEHRMRK-LJKRAZFOSA-N
MW359.47 g/mol
LogP3.44
Rot. Bonds6

About (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one

(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one (PubChem CID 16726689) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one.

Molecular Properties

Compound Name(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one
PubChem CID16726689
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one
SMILESCC[C@@H](C)/C=C/C=C/C=C(\C)[C@@H]1Oc2ccn(OC)c(=O)c2[C@@H](O)[C@H]1C
InChIInChI=1S/C21H29NO4/c1-6-14(2)10-8-7-9-11-15(3)20-16(4)19(23)18-17(26-20)12-13-22(25-5)21(18)24/h7-14,16,19-20,23H,6H2,1-5H3/b9-7+,10-8+,15-11+/t14-,16-,19+,20+/m1/s1
InChIKeyASUFHYQPEHRMRK-LJKRAZFOSA-N
XLogP3.44
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one?
The IUPAC name of (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one (CID 16726689) is (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one.
What is the SMILES notation for (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one?
The canonical SMILES for (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one is CC[C@@H](C)/C=C/C=C/C=C(\C)[C@@H]1Oc2ccn(OC)c(=O)c2[C@@H](O)[C@H]1C.
What is the InChIKey of (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one?
The InChIKey is ASUFHYQPEHRMRK-LJKRAZFOSA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-14(2)10-8-7-9-11-15(3)20-16(4)19(23)18-17(26-20)12-13-22(25-5)21(18)24/h7-14,16,19-20,23H,6H2,1-5H3/b9-7+,10-8+,15-11+/t14-,16-,19+,20+/m1/s1.
What are the key properties of (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one?
(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one has a molecular weight of 359.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one is sourced from PubChem (CID 16726689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).