(E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid

C28H44O8 — CID 101420308

About (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid

(E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid (PubChem CID 101420308) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
• PubChem CID: 101420308
• Molecular Formula: C28H44O8
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.30
• IUPAC Name: (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
• SMILES: C=C[C@H](OCOC)[C@@H](O)C/C=C/[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C/C(=O)O)O1)OCOC
• InChI: InChI=1S/C28H44O8/c1-6-27(35-20-33-5)26(29)14-8-12-24(34-19-32-4)17-21(2)16-22(3)18-25-13-7-10-23(36-25)11-9-15-28(30)31/h6-10,12,15,22-27,29H,1-2,11,13-14,16-20H2,3-5H3,(H,30,31)/b12-8+,15-9+/t22-,23-,24+,25-,26-,27-/m0/s1
• InChIKey: WCKZPDNZDUFCHY-WPTDXXCVSA-N
• XLogP: 4.57
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

The IUPAC name of (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid (CID 101420308) is (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid.

What is the SMILES notation for (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

The canonical SMILES for (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid is C=C[C@H](OCOC)[C@@H](O)C/C=C/[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C/C(=O)O)O1)OCOC.

What is the InChIKey of (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

The InChIKey is WCKZPDNZDUFCHY-WPTDXXCVSA-N. The full InChI is InChI=1S/C28H44O8/c1-6-27(35-20-33-5)26(29)14-8-12-24(34-19-32-4)17-21(2)16-22(3)18-25-13-7-10-23(36-25)11-9-15-28(30)31/h6-10,12,15,22-27,29H,1-2,11,13-14,16-20H2,3-5H3,(H,30,31)/b12-8+,15-9+/t22-,23-,24+,25-,26-,27-/m0/s1.

What are the key properties of (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

(E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid has a molecular weight of 508.65 g/mol, XLogP of 4.57, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10-hydroxy-6,11-bis(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid is sourced from PubChem (CID 101420308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).