(2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid

C21H31NO6 — CID 118711959

IUPAC(2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/C(=O)O)O[C@@H]1C
InChIInChI=1S/C21H31NO6/c1-13(7-11-21(25)26)6-9-19-14(2)12-18(16(4)28-19)22-20(24)10-8-15(3)27-17(5)23/h6-8,10-11,14-16,18-19H,9,12H2,1-5H3,(H,22,24)(H,25,26)/b10-8-,11-7+,13-6+/t14-,15-,16+,18+,19-/m0/s1
InChIKeySPJBXWLUCQGFSA-OGGYWXJKSA-N
MW393.48 g/mol
LogP2.77
Rot. Bonds8

About (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid

(2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid (PubChem CID 118711959) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid
PubChem CID118711959
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/C(=O)O)O[C@@H]1C
InChIInChI=1S/C21H31NO6/c1-13(7-11-21(25)26)6-9-19-14(2)12-18(16(4)28-19)22-20(24)10-8-15(3)27-17(5)23/h6-8,10-11,14-16,18-19H,9,12H2,1-5H3,(H,22,24)(H,25,26)/b10-8-,11-7+,13-6+/t14-,15-,16+,18+,19-/m0/s1
InChIKeySPJBXWLUCQGFSA-OGGYWXJKSA-N
XLogP2.77
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid (CID 118711959) is (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/C(=O)O)O[C@@H]1C.
What is the InChIKey of (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid?
The InChIKey is SPJBXWLUCQGFSA-OGGYWXJKSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13(7-11-21(25)26)6-9-19-14(2)12-18(16(4)28-19)22-20(24)10-8-15(3)27-17(5)23/h6-8,10-11,14-16,18-19H,9,12H2,1-5H3,(H,22,24)(H,25,26)/b10-8-,11-7+,13-6+/t14-,15-,16+,18+,19-/m0/s1.
What are the key properties of (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid?
(2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid has a molecular weight of 393.48 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-4-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 118711959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).