[(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate

C35H54O6 — CID 101420445

IUPAC[(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate
SMILESC=C(C)C1CC=C(CC/C=C(\C)C(=O)O[C@@H]2CO[C@@H](OCC(C)CCCC3=CCC(C(=C)C)CC3)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C35H54O6/c1-23(2)29-17-13-27(14-18-29)11-7-9-25(5)21-39-35-33(37)32(36)31(22-40-35)41-34(38)26(6)10-8-12-28-15-19-30(20-16-28)24(3)4/h10,13,15,25,29-33,35-37H,1,3,7-9,11-12,14,16-22H2,2,4-6H3/b26-10+/t25?,29?,30?,31-,32+,33-,35-/m1/s1
InChIKeyRYXWJNUZKCVUBO-SJVLASJKSA-N
MW570.81 g/mol
LogP7.13
Rot. Bonds14

About [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate

[(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate (PubChem CID 101420445) has the molecular formula C35H54O6 and a molecular weight of 570.81 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate
PubChem CID101420445
Molecular FormulaC35H54O6
Molecular Weight570.81 g/mol
Exact Mass570.39
IUPAC Name[(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate
SMILESC=C(C)C1CC=C(CC/C=C(\C)C(=O)O[C@@H]2CO[C@@H](OCC(C)CCCC3=CCC(C(=C)C)CC3)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C35H54O6/c1-23(2)29-17-13-27(14-18-29)11-7-9-25(5)21-39-35-33(37)32(36)31(22-40-35)41-34(38)26(6)10-8-12-28-15-19-30(20-16-28)24(3)4/h10,13,15,25,29-33,35-37H,1,3,7-9,11-12,14,16-22H2,2,4-6H3/b26-10+/t25?,29?,30?,31-,32+,33-,35-/m1/s1
InChIKeyRYXWJNUZKCVUBO-SJVLASJKSA-N
XLogP7.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate with MolForge

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Related Compounds

4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpentyl)cyclohexene
CID 170652574
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
3-(4-prop-1-en-2-ylcyclohexen-1-yl)propan-1-ol
CID 15222644
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 162867015
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate
CID 101320060
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl cyclohexanecarboxylate
CID 134301847
[3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate
CID 162886907
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
CID 162522511
(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol
CID 90087897
prop-2-enyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
CID 58895172

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate (CID 101420445) is [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate is C=C(C)C1CC=C(CC/C=C(\C)C(=O)O[C@@H]2CO[C@@H](OCC(C)CCCC3=CCC(C(=C)C)CC3)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate?
The InChIKey is RYXWJNUZKCVUBO-SJVLASJKSA-N. The full InChI is InChI=1S/C35H54O6/c1-23(2)29-17-13-27(14-18-29)11-7-9-25(5)21-39-35-33(37)32(36)31(22-40-35)41-34(38)26(6)10-8-12-28-15-19-30(20-16-28)24(3)4/h10,13,15,25,29-33,35-37H,1,3,7-9,11-12,14,16-22H2,2,4-6H3/b26-10+/t25?,29?,30?,31-,32+,33-,35-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate?
[(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate has a molecular weight of 570.81 g/mol, XLogP of 7.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-dihydroxy-6-[2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pentoxy]oxan-3-yl] (E)-2-methyl-5-(4-prop-1-en-2-ylcyclohexen-1-yl)pent-2-enoate is sourced from PubChem (CID 101420445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).