(5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone

C26H24O4 — CID 98169198

IUPAC(5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone
SMILESCc1cc2c(cc1C)C(=O)[C@@H]1C[C@H]3C(=O)c4cc(C)c(C)cc4C(=O)[C@@H]3C[C@@H]1C2=O
InChIInChI=1S/C26H24O4/c1-11-5-15-16(6-12(11)2)24(28)20-10-22-21(9-19(20)23(15)27)25(29)17-7-13(3)14(4)8-18(17)26(22)30/h5-8,19-22H,9-10H2,1-4H3/t19-,20-,21-,22+/m1/s1
InChIKeyUDIRYGOAIRBKNW-YSFYHYPLSA-N
MW400.47 g/mol
LogP4.64
Rot. Bonds

About (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone

(5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone (PubChem CID 98169198) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone.

Molecular Properties

Compound Name(5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone
PubChem CID98169198
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name(5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone
SMILESCc1cc2c(cc1C)C(=O)[C@@H]1C[C@H]3C(=O)c4cc(C)c(C)cc4C(=O)[C@@H]3C[C@@H]1C2=O
InChIInChI=1S/C26H24O4/c1-11-5-15-16(6-12(11)2)24(28)20-10-22-21(9-19(20)23(15)27)25(29)17-7-13(3)14(4)8-18(17)26(22)30/h5-8,19-22H,9-10H2,1-4H3/t19-,20-,21-,22+/m1/s1
InChIKeyUDIRYGOAIRBKNW-YSFYHYPLSA-N
XLogP4.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone?
The IUPAC name of (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone (CID 98169198) is (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone.
What is the SMILES notation for (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone?
The canonical SMILES for (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone is Cc1cc2c(cc1C)C(=O)[C@@H]1C[C@H]3C(=O)c4cc(C)c(C)cc4C(=O)[C@@H]3C[C@@H]1C2=O.
What is the InChIKey of (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone?
The InChIKey is UDIRYGOAIRBKNW-YSFYHYPLSA-N. The full InChI is InChI=1S/C26H24O4/c1-11-5-15-16(6-12(11)2)24(28)20-10-22-21(9-19(20)23(15)27)25(29)17-7-13(3)14(4)8-18(17)26(22)30/h5-8,19-22H,9-10H2,1-4H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone?
(5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone has a molecular weight of 400.47 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6aR,12aR,13aR)-2,3,9,10-tetramethyl-5a,6,6a,12a,13,13a-hexahydropentacene-5,7,12,14-tetrone is sourced from PubChem (CID 98169198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).