methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate

C30H28O12 — CID 99998061

About methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate

methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate (PubChem CID 99998061) has the molecular formula C30H28O12 and a molecular weight of 580.54 g/mol. Its IUPAC name is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
• PubChem CID: 99998061
• Molecular Formula: C30H28O12
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.16
• IUPAC Name: methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
• SMILES: COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc3c(c2)OCCO3)=C(O)C1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H28O12/c1-37-23(31)13-17(15-3-5-19-21(11-15)41-9-7-39-19)25-27(33)29(35)26(30(36)28(25)34)18(14-24(32)38-2)16-4-6-20-22(12-16)42-10-8-40-20/h3-6,11-12,17-18,33,36H,7-10,13-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: CCRBSYCGOZFJCO-QZTJIDSGSA-N
• XLogP: 3.00
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?

The IUPAC name of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate (CID 99998061) is methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate.

What is the SMILES notation for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?

The canonical SMILES for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate is COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc3c(c2)OCCO3)=C(O)C1=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?

The InChIKey is CCRBSYCGOZFJCO-QZTJIDSGSA-N. The full InChI is InChI=1S/C30H28O12/c1-37-23(31)13-17(15-3-5-19-21(11-15)41-9-7-39-19)25-27(33)29(35)26(30(36)28(25)34)18(14-24(32)38-2)16-4-6-20-22(12-16)42-10-8-40-20/h3-6,11-12,17-18,33,36H,7-10,13-14H2,1-2H3/t17-,18-/m1/s1.

What are the key properties of methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?

methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate has a molecular weight of 580.54 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate is sourced from PubChem (CID 99998061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).