[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate

C31H46O10 — CID 162819279

IUPAC[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate
SMILESC=C(C)C(O)CC(OC(=O)C(C)=CC)C(=C)C1C(O)C(OC(=O)C(C)=CC)C(C)(O)C(O)C1OC(=O)C=C(C)CC
InChIInChI=1S/C31H46O10/c1-11-17(6)14-23(33)40-26-24(20(9)22(15-21(32)16(4)5)39-29(36)18(7)12-2)25(34)28(31(10,38)27(26)35)41-30(37)19(8)13-3/h12-14,21-22,24-28,32,34-35,38H,4,9,11,15H2,1-3,5-8,10H3
InChIKeyNYAOMORZVGLFQV-UHFFFAOYSA-N
MW578.70 g/mol
LogP3.00
Rot. Bonds12

About [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate

[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate (PubChem CID 162819279) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate.

Molecular Properties

Compound Name[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate
PubChem CID162819279
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate
SMILESC=C(C)C(O)CC(OC(=O)C(C)=CC)C(=C)C1C(O)C(OC(=O)C(C)=CC)C(C)(O)C(O)C1OC(=O)C=C(C)CC
InChIInChI=1S/C31H46O10/c1-11-17(6)14-23(33)40-26-24(20(9)22(15-21(32)16(4)5)39-29(36)18(7)12-2)25(34)28(31(10,38)27(26)35)41-30(37)19(8)13-3/h12-14,21-22,24-28,32,34-35,38H,4,9,11,15H2,1-3,5-8,10H3
InChIKeyNYAOMORZVGLFQV-UHFFFAOYSA-N
XLogP3.00
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate?
The IUPAC name of [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate (CID 162819279) is [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate.
What is the SMILES notation for [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate?
The canonical SMILES for [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate is C=C(C)C(O)CC(OC(=O)C(C)=CC)C(=C)C1C(O)C(OC(=O)C(C)=CC)C(C)(O)C(O)C1OC(=O)C=C(C)CC.
What is the InChIKey of [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate?
The InChIKey is NYAOMORZVGLFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O10/c1-11-17(6)14-23(33)40-26-24(20(9)22(15-21(32)16(4)5)39-29(36)18(7)12-2)25(34)28(31(10,38)27(26)35)41-30(37)19(8)13-3/h12-14,21-22,24-28,32,34-35,38H,4,9,11,15H2,1-3,5-8,10H3.
What are the key properties of [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate?
[2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate has a molecular weight of 578.70 g/mol, XLogP of 3.00, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5-trihydroxy-6-[5-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hepta-1,6-dien-2-yl]-3-methyl-4-(2-methylbut-2-enoyloxy)cyclohexyl] 3-methylpent-2-enoate is sourced from PubChem (CID 162819279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).