6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol

C32H38O8 — CID 15708699

IUPAC6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol
SMILESCOc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(CO)c3c2OC)c(C)cc2c(C(C)C)c(O)c(O)c(CO)c12
InChIInChI=1S/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3
InChIKeyRIZZFSBARAUMFG-UHFFFAOYSA-N
MW550.65 g/mol
LogP6.35
Rot. Bonds7

About 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol

6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol (PubChem CID 15708699) has the molecular formula C32H38O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol.

Molecular Properties

Compound Name6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol
PubChem CID15708699
Molecular FormulaC32H38O8
Molecular Weight550.65 g/mol
Exact Mass550.26
IUPAC Name6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol
SMILESCOc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(CO)c3c2OC)c(C)cc2c(C(C)C)c(O)c(O)c(CO)c12
InChIInChI=1S/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3
InChIKeyRIZZFSBARAUMFG-UHFFFAOYSA-N
XLogP6.35
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol?
The IUPAC name of 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol (CID 15708699) is 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol.
What is the SMILES notation for 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol?
The canonical SMILES for 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol is COc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(CO)c3c2OC)c(C)cc2c(C(C)C)c(O)c(O)c(CO)c12.
What is the InChIKey of 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol?
The InChIKey is RIZZFSBARAUMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3.
What are the key properties of 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol?
6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol has a molecular weight of 550.65 g/mol, XLogP of 6.35, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol is sourced from PubChem (CID 15708699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).