4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate

C29H43NO10 — CID 176628741

IUPAC4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CCC(=O)OC[C@H]1CC(O)C(O)[C@@H](O)C1O
InChIInChI=1S/C29H43NO10/c1-18(2)8-6-4-5-7-9-24(32)30-16-19-10-11-22(23(14-19)38-3)40-26(34)13-12-25(33)39-17-20-15-21(31)28(36)29(37)27(20)35/h6,8,10-11,14,18,20-21,27-29,31,35-37H,4-5,7,9,12-13,15-17H2,1-3H3,(H,30,32)/b8-6+/t20-,21?,27?,28?,29+/m1/s1
InChIKeyPHJWVBUZAFHXBB-VMZWSTQRSA-N
MW565.66 g/mol
LogP1.78
Rot. Bonds15

About 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate

4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate (PubChem CID 176628741) has the molecular formula C29H43NO10 and a molecular weight of 565.66 g/mol. Its IUPAC name is 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
PubChem CID176628741
Molecular FormulaC29H43NO10
Molecular Weight565.66 g/mol
Exact Mass565.29
IUPAC Name4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CCC(=O)OC[C@H]1CC(O)C(O)[C@@H](O)C1O
InChIInChI=1S/C29H43NO10/c1-18(2)8-6-4-5-7-9-24(32)30-16-19-10-11-22(23(14-19)38-3)40-26(34)13-12-25(33)39-17-20-15-21(31)28(36)29(37)27(20)35/h6,8,10-11,14,18,20-21,27-29,31,35-37H,4-5,7,9,12-13,15-17H2,1-3H3,(H,30,32)/b8-6+/t20-,21?,27?,28?,29+/m1/s1
InChIKeyPHJWVBUZAFHXBB-VMZWSTQRSA-N
XLogP1.78
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate?
The IUPAC name of 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate (CID 176628741) is 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate.
What is the SMILES notation for 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate?
The canonical SMILES for 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CCC(=O)OC[C@H]1CC(O)C(O)[C@@H](O)C1O.
What is the InChIKey of 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate?
The InChIKey is PHJWVBUZAFHXBB-VMZWSTQRSA-N. The full InChI is InChI=1S/C29H43NO10/c1-18(2)8-6-4-5-7-9-24(32)30-16-19-10-11-22(23(14-19)38-3)40-26(34)13-12-25(33)39-17-20-15-21(31)28(36)29(37)27(20)35/h6,8,10-11,14,18,20-21,27-29,31,35-37H,4-5,7,9,12-13,15-17H2,1-3H3,(H,30,32)/b8-6+/t20-,21?,27?,28?,29+/m1/s1.
What are the key properties of 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate?
4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate has a molecular weight of 565.66 g/mol, XLogP of 1.78, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate is sourced from PubChem (CID 176628741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).