7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

C31H32O8 — CID 3085061

IUPAC7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCOc1c(O)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(C)cc2c1C(C)C
InChIInChI=1S/C31H32O8/c1-12(2)20-16-8-14(5)22(28(36)24(16)18(10-32)26(34)30(20)38)23-15(6)9-17-21(13(3)4)31(39-7)27(35)19(11-33)25(17)29(23)37/h8-13,34-38H,1-7H3
InChIKeyQSEHQWFPCMNMPH-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.69
Rot. Bonds6

About 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (PubChem CID 3085061) has the molecular formula C31H32O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID3085061
Molecular FormulaC31H32O8
Molecular Weight532.59 g/mol
Exact Mass532.21
IUPAC Name7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCOc1c(O)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(C)cc2c1C(C)C
InChIInChI=1S/C31H32O8/c1-12(2)20-16-8-14(5)22(28(36)24(16)18(10-32)26(34)30(20)38)23-15(6)9-17-21(13(3)4)31(39-7)27(35)19(11-33)25(17)29(23)37/h8-13,34-38H,1-7H3
InChIKeyQSEHQWFPCMNMPH-UHFFFAOYSA-N
XLogP6.69
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The IUPAC name of 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (CID 3085061) is 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The canonical SMILES for 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is COc1c(O)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(C)cc2c1C(C)C.
What is the InChIKey of 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The InChIKey is QSEHQWFPCMNMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O8/c1-12(2)20-16-8-14(5)22(28(36)24(16)18(10-32)26(34)30(20)38)23-15(6)9-17-21(13(3)4)31(39-7)27(35)19(11-33)25(17)29(23)37/h8-13,34-38H,1-7H3.
What are the key properties of 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde has a molecular weight of 532.59 g/mol, XLogP of 6.69, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 3085061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).