(2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone

C30H24O10 — CID 155513164

IUPAC(2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone
SMILESO=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@]1(O)C(=O)c1ccc(O)cc1
InChIInChI=1S/C30H24O10/c31-16-5-1-14(2-6-16)25-20-12-23(35)24(36)13-21(20)29(39)30(40,28(38)15-3-7-17(32)8-4-15)26(25)27(37)19-10-9-18(33)11-22(19)34/h1-13,25-26,29,31-36,39-40H/t25-,26-,29+,30-/m1/s1
InChIKeySAGAVEAZOJMRGU-SXBXJLEOSA-N
MW544.51 g/mol
LogP3.21
Rot. Bonds5

About (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone

(2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone (PubChem CID 155513164) has the molecular formula C30H24O10 and a molecular weight of 544.51 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone
PubChem CID155513164
Molecular FormulaC30H24O10
Molecular Weight544.51 g/mol
Exact Mass544.14
IUPAC Name(2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone
SMILESO=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@]1(O)C(=O)c1ccc(O)cc1
InChIInChI=1S/C30H24O10/c31-16-5-1-14(2-6-16)25-20-12-23(35)24(36)13-21(20)29(39)30(40,28(38)15-3-7-17(32)8-4-15)26(25)27(37)19-10-9-18(33)11-22(19)34/h1-13,25-26,29,31-36,39-40H/t25-,26-,29+,30-/m1/s1
InChIKeySAGAVEAZOJMRGU-SXBXJLEOSA-N
XLogP3.21
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 53.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone (CID 155513164) is (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone is O=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@]1(O)C(=O)c1ccc(O)cc1.
What is the InChIKey of (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone?
The InChIKey is SAGAVEAZOJMRGU-SXBXJLEOSA-N. The full InChI is InChI=1S/C30H24O10/c31-16-5-1-14(2-6-16)25-20-12-23(35)24(36)13-21(20)29(39)30(40,28(38)15-3-7-17(32)8-4-15)26(25)27(37)19-10-9-18(33)11-22(19)34/h1-13,25-26,29,31-36,39-40H/t25-,26-,29+,30-/m1/s1.
What are the key properties of (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone?
(2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone has a molecular weight of 544.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-[(1R,2S,3S,4S)-3,4,6,7-tetrahydroxy-3-(4-hydroxybenzoyl)-1-(4-hydroxyphenyl)-2,4-dihydro-1H-naphthalen-2-yl]methanone is sourced from PubChem (CID 155513164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).