(5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one

C30H32O7 — CID 163093023

IUPAC(5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
SMILESCC(C)=CCCC(C)=C[C@H]1Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(CC=C(C)C)c(O)c(O)c21
InChIInChI=1S/C30H32O7/c1-15(2)7-6-8-17(5)11-22-24-20(12-18(10-9-16(3)4)26(33)27(24)34)29-30(37-22)28(35)25-21(32)13-19(31)14-23(25)36-29/h7,9,11-14,22,31-34H,6,8,10H2,1-5H3/t22-/m1/s1
InChIKeyVGZFNXOLJLFNFD-JOCHJYFZSA-N
MW504.58 g/mol
LogP6.92
Rot. Bonds6

About (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one

(5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one (PubChem CID 163093023) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one.

Molecular Properties

Compound Name(5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
PubChem CID163093023
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name(5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one
SMILESCC(C)=CCCC(C)=C[C@H]1Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(CC=C(C)C)c(O)c(O)c21
InChIInChI=1S/C30H32O7/c1-15(2)7-6-8-17(5)11-22-24-20(12-18(10-9-16(3)4)26(33)27(24)34)29-30(37-22)28(35)25-21(32)13-19(31)14-23(25)36-29/h7,9,11-14,22,31-34H,6,8,10H2,1-5H3/t22-/m1/s1
InChIKeyVGZFNXOLJLFNFD-JOCHJYFZSA-N
XLogP6.92
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
The IUPAC name of (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one (CID 163093023) is (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one.
What is the SMILES notation for (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
The canonical SMILES for (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one is CC(C)=CCCC(C)=C[C@H]1Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(CC=C(C)C)c(O)c(O)c21.
What is the InChIKey of (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
The InChIKey is VGZFNXOLJLFNFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32O7/c1-15(2)7-6-8-17(5)11-22-24-20(12-18(10-9-16(3)4)26(33)27(24)34)29-30(37-22)28(35)25-21(32)13-19(31)14-23(25)36-29/h7,9,11-14,22,31-34H,6,8,10H2,1-5H3/t22-/m1/s1.
What are the key properties of (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one?
(5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one has a molecular weight of 504.58 g/mol, XLogP of 6.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,6-dimethylhepta-1,5-dienyl)-3,4,8,10-tetrahydroxy-2-(3-methylbut-2-enyl)-5H-isochromeno[4,3-b]chromen-7-one is sourced from PubChem (CID 163093023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).