[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate

C16H16O5 — CID 135045998

IUPAC[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cccc(O)c3[C@H](O)[C@@H]21
InChIInChI=1S/C16H16O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,16,18,20H,5H2,1H3/t10-,12+,14-,16-/m0/s1
InChIKeySGHIINARMKQKQK-MXZCIGPVSA-N
MW288.30 g/mol
LogP1.75
Rot. Bonds1

About [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate

[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate (PubChem CID 135045998) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate
PubChem CID135045998
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cccc(O)c3[C@H](O)[C@@H]21
InChIInChI=1S/C16H16O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,16,18,20H,5H2,1H3/t10-,12+,14-,16-/m0/s1
InChIKeySGHIINARMKQKQK-MXZCIGPVSA-N
XLogP1.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
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CID 71745541
(2-acetyloxycyclopent-3-en-1-yl) acetate
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[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
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(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 71355610
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
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(2S,4S)-2,4,5-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 23258848
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
(2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate
CID 101228382
[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 3658740

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate?
The IUPAC name of [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate (CID 135045998) is [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate.
What is the SMILES notation for [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate?
The canonical SMILES for [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate is CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cccc(O)c3[C@H](O)[C@@H]21.
What is the InChIKey of [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate?
The InChIKey is SGHIINARMKQKQK-MXZCIGPVSA-N. The full InChI is InChI=1S/C16H16O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,16,18,20H,5H2,1H3/t10-,12+,14-,16-/m0/s1.
What are the key properties of [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate?
[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate has a molecular weight of 288.30 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate is sourced from PubChem (CID 135045998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).