(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid

C32H48O6 — CID 148801319

IUPAC(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)O)O1)C[C@H](C)[C@@H]1O[C@H]1C[C@H](C)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1
InChIInChI=1S/C32H48O6/c1-21-14-15-36-27(18-21)12-13-29(33)24(4)20-30-32(38-30)25(5)17-22(2)16-23(3)19-28-10-6-8-26(37-28)9-7-11-31(34)35/h6-8,11-14,23-30,32-33H,2,9-10,15-20H2,1,3-5H3,(H,34,35)/b11-7-,13-12+/t23-,24-,25-,26-,27+,28-,29-,30-,32-/m0/s1
InChIKeyOOBRLPJFWRDHEO-PLBWJNONSA-N
MW528.73 g/mol
LogP6.18
Rot. Bonds15

About (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid

(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid (PubChem CID 148801319) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
PubChem CID148801319
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)O)O1)C[C@H](C)[C@@H]1O[C@H]1C[C@H](C)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1
InChIInChI=1S/C32H48O6/c1-21-14-15-36-27(18-21)12-13-29(33)24(4)20-30-32(38-30)25(5)17-22(2)16-23(3)19-28-10-6-8-26(37-28)9-7-11-31(34)35/h6-8,11-14,23-30,32-33H,2,9-10,15-20H2,1,3-5H3,(H,34,35)/b11-7-,13-12+/t23-,24-,25-,26-,27+,28-,29-,30-,32-/m0/s1
InChIKeyOOBRLPJFWRDHEO-PLBWJNONSA-N
XLogP6.18
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?
The IUPAC name of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid (CID 148801319) is (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?
The canonical SMILES for (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)O)O1)C[C@H](C)[C@@H]1O[C@H]1C[C@H](C)[C@@H](O)/C=C/[C@@H]1CC(C)=CCO1.
What is the InChIKey of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?
The InChIKey is OOBRLPJFWRDHEO-PLBWJNONSA-N. The full InChI is InChI=1S/C32H48O6/c1-21-14-15-36-27(18-21)12-13-29(33)24(4)20-30-32(38-30)25(5)17-22(2)16-23(3)19-28-10-6-8-26(37-28)9-7-11-31(34)35/h6-8,11-14,23-30,32-33H,2,9-10,15-20H2,1,3-5H3,(H,34,35)/b11-7-,13-12+/t23-,24-,25-,26-,27+,28-,29-,30-,32-/m0/s1.
What are the key properties of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?
(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid has a molecular weight of 528.73 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[(2S,3S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid is sourced from PubChem (CID 148801319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).