[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate

C32H28O10 — CID 71714321

IUPAC[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate
SMILESCOc1ccc(-c2ccc([C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C32H28O10/c1-16(33)40-25-15-39-30(32(42-18(3)35)31(25)41-17(2)34)24-14-13-21(19-9-11-20(38-4)12-10-19)26-27(24)29(37)23-8-6-5-7-22(23)28(26)36/h5-14,25,30-32H,15H2,1-4H3/t25-,30+,31+,32+/m1/s1
InChIKeyVQSLYCKGYSPWLW-YRPFWFDPSA-N
MW572.57 g/mol
LogP4.00
Rot. Bonds6

About [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate (PubChem CID 71714321) has the molecular formula C32H28O10 and a molecular weight of 572.57 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate
PubChem CID71714321
Molecular FormulaC32H28O10
Molecular Weight572.57 g/mol
Exact Mass572.17
IUPAC Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate
SMILESCOc1ccc(-c2ccc([C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C32H28O10/c1-16(33)40-25-15-39-30(32(42-18(3)35)31(25)41-17(2)34)24-14-13-21(19-9-11-20(38-4)12-10-19)26-27(24)29(37)23-8-6-5-7-22(23)28(26)36/h5-14,25,30-32H,15H2,1-4H3/t25-,30+,31+,32+/m1/s1
InChIKeyVQSLYCKGYSPWLW-YRPFWFDPSA-N
XLogP4.00
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate (CID 71714321) is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate is COc1ccc(-c2ccc([C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate?
The InChIKey is VQSLYCKGYSPWLW-YRPFWFDPSA-N. The full InChI is InChI=1S/C32H28O10/c1-16(33)40-25-15-39-30(32(42-18(3)35)31(25)41-17(2)34)24-14-13-21(19-9-11-20(38-4)12-10-19)26-27(24)29(37)23-8-6-5-7-22(23)28(26)36/h5-14,25,30-32H,15H2,1-4H3/t25-,30+,31+,32+/m1/s1.
What are the key properties of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate?
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate has a molecular weight of 572.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-(4-methoxyphenyl)-9,10-dioxoanthracen-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 71714321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).