3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one

C27H41NO7 — CID 54691486

IUPAC3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one
SMILESCC[C@@H](C)C[C@H](C)/C=C(\C)[C@H]1OC(c2c(O)c(C3[C@@H](O)[C@H](O)[C@H](O)[C@@H]3O)cn(C)c2=O)CC=C1C
InChIInChI=1S/C27H41NO7/c1-7-13(2)10-14(3)11-16(5)26-15(4)8-9-18(35-26)20-21(29)17(12-28(6)27(20)34)19-22(30)24(32)25(33)23(19)31/h8,11-14,18-19,22-26,29-33H,7,9-10H2,1-6H3/b16-11+/t13-,14+,18?,19?,22-,23-,24-,25+,26+/m1/s1
InChIKeyUTZTYDYZCJIRLN-ZPXUAEPASA-N
MW491.63 g/mol
LogP2.43
Rot. Bonds7

About 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one

3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one (PubChem CID 54691486) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one.

Molecular Properties

Compound Name3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one
PubChem CID54691486
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one
SMILESCC[C@@H](C)C[C@H](C)/C=C(\C)[C@H]1OC(c2c(O)c(C3[C@@H](O)[C@H](O)[C@H](O)[C@@H]3O)cn(C)c2=O)CC=C1C
InChIInChI=1S/C27H41NO7/c1-7-13(2)10-14(3)11-16(5)26-15(4)8-9-18(35-26)20-21(29)17(12-28(6)27(20)34)19-22(30)24(32)25(33)23(19)31/h8,11-14,18-19,22-26,29-33H,7,9-10H2,1-6H3/b16-11+/t13-,14+,18?,19?,22-,23-,24-,25+,26+/m1/s1
InChIKeyUTZTYDYZCJIRLN-ZPXUAEPASA-N
XLogP2.43
TPSA132.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one?
The IUPAC name of 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one (CID 54691486) is 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one.
What is the SMILES notation for 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one?
The canonical SMILES for 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one is CC[C@@H](C)C[C@H](C)/C=C(\C)[C@H]1OC(c2c(O)c(C3[C@@H](O)[C@H](O)[C@H](O)[C@@H]3O)cn(C)c2=O)CC=C1C.
What is the InChIKey of 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one?
The InChIKey is UTZTYDYZCJIRLN-ZPXUAEPASA-N. The full InChI is InChI=1S/C27H41NO7/c1-7-13(2)10-14(3)11-16(5)26-15(4)8-9-18(35-26)20-21(29)17(12-28(6)27(20)34)19-22(30)24(32)25(33)23(19)31/h8,11-14,18-19,22-26,29-33H,7,9-10H2,1-6H3/b16-11+/t13-,14+,18?,19?,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one?
3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one has a molecular weight of 491.63 g/mol, XLogP of 2.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-[(E,4S,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one is sourced from PubChem (CID 54691486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).