2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

C25H24O7 — CID 123768323

IUPAC2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)CC2CC3Cc4c(C=C5CCC5)ccc(O)c4C(=O)C3C(=O)C2(O)C1=O
InChIInChI=1S/C25H24O7/c1-11(26)19-18(28)10-15-8-14-9-16-13(7-12-3-2-4-12)5-6-17(27)21(16)22(29)20(14)24(31)25(15,32)23(19)30/h5-7,14-15,19-20,27,32H,2-4,8-10H2,1H3
InChIKeyVFLPFSYLDJVYOP-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.00
Rot. Bonds2

About 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (PubChem CID 123768323) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
PubChem CID123768323
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)CC2CC3Cc4c(C=C5CCC5)ccc(O)c4C(=O)C3C(=O)C2(O)C1=O
InChIInChI=1S/C25H24O7/c1-11(26)19-18(28)10-15-8-14-9-16-13(7-12-3-2-4-12)5-6-17(27)21(16)22(29)20(14)24(31)25(15,32)23(19)30/h5-7,14-15,19-20,27,32H,2-4,8-10H2,1H3
InChIKeyVFLPFSYLDJVYOP-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91570697
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
(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
(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-(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-(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-[5-(hydroperoxymethyl)furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90716696

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (CID 123768323) is 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)CC2CC3Cc4c(C=C5CCC5)ccc(O)c4C(=O)C3C(=O)C2(O)C1=O.
What is the InChIKey of 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The InChIKey is VFLPFSYLDJVYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O7/c1-11(26)19-18(28)10-15-8-14-9-16-13(7-12-3-2-4-12)5-6-17(27)21(16)22(29)20(14)24(31)25(15,32)23(19)30/h5-7,14-15,19-20,27,32H,2-4,8-10H2,1H3.
What are the key properties of 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
2-acetyl-7-(cyclobutylidenemethyl)-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 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123768323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).