[(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate

C35H54O7 — CID 14733494

IUPAC[(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
SMILESC/C(=C\CCc1ccc(C(C)C)cc1)C(=O)O[C@@H]1CO[C@@H](OCC(C)CCCC2=CCC(C(C)(C)O)CC2)[C@H](O)[C@H]1O
InChIInChI=1S/C35H54O7/c1-23(2)28-17-13-26(14-18-28)12-8-10-25(4)33(38)42-30-22-41-34(32(37)31(30)36)40-21-24(3)9-7-11-27-15-19-29(20-16-27)35(5,6)39/h10,13-15,17-18,23-24,29-32,34,36-37,39H,7-9,11-12,16,19-22H2,1-6H3/b25-10+/t24?,29?,30-,31+,32-,34-/m1/s1
InChIKeyJTPNAVNBDHZIJG-FAFJIGCWSA-N
MW586.81 g/mol
LogP6.00
Rot. Bonds14

About [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate

[(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate (PubChem CID 14733494) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
PubChem CID14733494
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Name[(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
SMILESC/C(=C\CCc1ccc(C(C)C)cc1)C(=O)O[C@@H]1CO[C@@H](OCC(C)CCCC2=CCC(C(C)(C)O)CC2)[C@H](O)[C@H]1O
InChIInChI=1S/C35H54O7/c1-23(2)28-17-13-26(14-18-28)12-8-10-25(4)33(38)42-30-22-41-34(32(37)31(30)36)40-21-24(3)9-7-11-27-15-19-29(20-16-27)35(5,6)39/h10,13-15,17-18,23-24,29-32,34,36-37,39H,7-9,11-12,16,19-22H2,1-6H3/b25-10+/t24?,29?,30-,31+,32-,34-/m1/s1
InChIKeyJTPNAVNBDHZIJG-FAFJIGCWSA-N
XLogP6.00
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate with MolForge

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Related Compounds

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Ipomoeassin A
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[(1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate
CID 44477483
[(1S,3R,4S,5R,6R,8R,10S,12E,23R,24R,25R,26R)-5-acetyloxy-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-[(E)-3-phenylprop-2-enoyl]oxy-2,7,9,16,21,27-hexaoxatricyclo[21.3.1.03,8]heptacos-12-en-25-yl] (E)-2-methylbut-2-enoate
CID 145950174

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate (CID 14733494) is [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate is C/C(=C\CCc1ccc(C(C)C)cc1)C(=O)O[C@@H]1CO[C@@H](OCC(C)CCCC2=CCC(C(C)(C)O)CC2)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
The InChIKey is JTPNAVNBDHZIJG-FAFJIGCWSA-N. The full InChI is InChI=1S/C35H54O7/c1-23(2)28-17-13-26(14-18-28)12-8-10-25(4)33(38)42-30-22-41-34(32(37)31(30)36)40-21-24(3)9-7-11-27-15-19-29(20-16-27)35(5,6)39/h10,13-15,17-18,23-24,29-32,34,36-37,39H,7-9,11-12,16,19-22H2,1-6H3/b25-10+/t24?,29?,30-,31+,32-,34-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
[(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate has a molecular weight of 586.81 g/mol, XLogP of 6.00, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate is sourced from PubChem (CID 14733494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).