tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate

C35H46O5 — CID 118015120

IUPACtert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(CC(=O)OC(C)(C)C)c(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C35H46O5/c1-18(2)24-13-23(14-26(37)40-32(7,8)9)20(4)28-25(24)16-33(10)17-34(11)15-19(3)27(22(6)36)31(39)35(34,12)21(5)29(33)30(28)38/h13,18H,14-17H2,1-12H3
InChIKeyZDXTVHSKKNDYAN-UHFFFAOYSA-N
MW546.75 g/mol
LogP7.36
Rot. Bonds4

About tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate

tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate (PubChem CID 118015120) has the molecular formula C35H46O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate
PubChem CID118015120
Molecular FormulaC35H46O5
Molecular Weight546.75 g/mol
Exact Mass546.33
IUPAC Nametert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(CC(=O)OC(C)(C)C)c(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C35H46O5/c1-18(2)24-13-23(14-26(37)40-32(7,8)9)20(4)28-25(24)16-33(10)17-34(11)15-19(3)27(22(6)36)31(39)35(34,12)21(5)29(33)30(28)38/h13,18H,14-17H2,1-12H3
InChIKeyZDXTVHSKKNDYAN-UHFFFAOYSA-N
XLogP7.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate with MolForge

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Related Compounds

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CID 90675893
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate?
The IUPAC name of tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate (CID 118015120) is tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate is CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(CC(=O)OC(C)(C)C)c(C)c4C(=O)C3=C(C)C2(C)C1=O.
What is the InChIKey of tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate?
The InChIKey is ZDXTVHSKKNDYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O5/c1-18(2)24-13-23(14-26(37)40-32(7,8)9)20(4)28-25(24)16-33(10)17-34(11)15-19(3)27(22(6)36)31(39)35(34,12)21(5)29(33)30(28)38/h13,18H,14-17H2,1-12H3.
What are the key properties of tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate?
tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate has a molecular weight of 546.75 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate is sourced from PubChem (CID 118015120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).