2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

C25H24O7 — CID 123861539

IUPAC2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)CC2CC3Cc4c(C5C=CCC5)ccc(O)c4C(=O)C3C(=O)C2(O)C1=O
InChIInChI=1S/C25H24O7/c1-11(26)19-18(28)10-14-8-13-9-16-15(12-4-2-3-5-12)6-7-17(27)21(16)22(29)20(13)24(31)25(14,32)23(19)30/h2,4,6-7,12-14,19-20,27,32H,3,5,8-10H2,1H3
InChIKeyRSBWHSLHIYZIRZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.86
Rot. Bonds2

About 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (PubChem CID 123861539) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
PubChem CID123861539
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)CC2CC3Cc4c(C5C=CCC5)ccc(O)c4C(=O)C3C(=O)C2(O)C1=O
InChIInChI=1S/C25H24O7/c1-11(26)19-18(28)10-14-8-13-9-16-15(12-4-2-3-5-12)6-7-17(27)21(16)22(29)20(13)24(31)25(14,32)23(19)30/h2,4,6-7,12-14,19-20,27,32H,3,5,8-10H2,1H3
InChIKeyRSBWHSLHIYZIRZ-UHFFFAOYSA-N
XLogP1.86
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
CID 123962072
2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
CID 123768323
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-N-(1-methylcyclopentyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91099260
(4aS,5aR,12aS)-7-(3-ethylpentyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345312
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-piperidin-1-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91309932
(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90918956
(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91588591

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (CID 123861539) is 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)CC2CC3Cc4c(C5C=CCC5)ccc(O)c4C(=O)C3C(=O)C2(O)C1=O.
What is the InChIKey of 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The InChIKey is RSBWHSLHIYZIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O7/c1-11(26)19-18(28)10-14-8-13-9-16-15(12-4-2-3-5-12)6-7-17(27)21(16)22(29)20(13)24(31)25(14,32)23(19)30/h2,4,6-7,12-14,19-20,27,32H,3,5,8-10H2,1H3.
What are the key properties of 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone has a molecular weight of 436.46 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123861539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).